Home > Compound List > Compound details
 molecular structure
click picture or here to close

{1-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-4-(oxan-2-ylmethyl)piperidin-4-yl}methanol

ChemBase ID: 450166
Molecular Formular: C23H34N2O3
Molecular Mass: 386.52766
Monoisotopic Mass: 386.25694296
SMILES and InChIs

SMILES:
c1([nH]c2c(c1C)cc(cc2)OC)CN1CCC(CC2OCCCC2)(CC1)CO
Canonical SMILES:
OCC1(CCN(CC1)Cc1[nH]c2c(c1C)cc(cc2)OC)CC1CCCCO1
InChI:
InChI=1S/C23H34N2O3/c1-17-20-13-18(27-2)6-7-21(20)24-22(17)15-25-10-8-23(16-26,9-11-25)14-19-5-3-4-12-28-19/h6-7,13,19,24,26H,3-5,8-12,14-16H2,1-2H3
InChIKey:
LLCMYNCUIJTNRM-UHFFFAOYSA-N

Cite this record

CBID:450166 http://www.chembase.cn/molecule-450166.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{1-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-4-(oxan-2-ylmethyl)piperidin-4-yl}methanol
IUPAC Traditional name
{1-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-4-(oxan-2-ylmethyl)piperidin-4-yl}methanol
Synonyms
[1-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-4-(tetrahydro-2H-pyran-2-ylmethyl)-4-piperidinyl]methanol

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 30685572 external link Add to cart
Data Source Data ID Price
ChemBridge
30685572 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 15.096356  H Acceptors
H Donor LogD (pH = 5.5) 0.04017386 
LogD (pH = 7.4) 1.767294  Log P 3.0069668 
Molar Refractivity 113.1026 cm3 Polarizability 45.143414 Å3
Polar Surface Area 57.72 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.93  LOG S -3.59 
Polar Surface Area 57.72 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle