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1-methyl-3-({4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)-1H-indole

ChemBase ID: 321167
Molecular Formular: C26H31N3O2
Molecular Mass: 417.54324
Monoisotopic Mass: 417.24162725
SMILES and InChIs

SMILES:
c1(cn(c2c1cccc2)C)CN1CCC(Oc2ccc(C(=O)N3CCCC3)cc2)CC1
Canonical SMILES:
O=C(c1ccc(cc1)OC1CCN(CC1)Cc1cn(c2c1cccc2)C)N1CCCC1
InChI:
InChI=1S/C26H31N3O2/c1-27-18-21(24-6-2-3-7-25(24)27)19-28-16-12-23(13-17-28)31-22-10-8-20(9-11-22)26(30)29-14-4-5-15-29/h2-3,6-11,18,23H,4-5,12-17,19H2,1H3
InChIKey:
FYRPLXJGNHNKLC-UHFFFAOYSA-N

Cite this record

CBID:321167 http://www.chembase.cn/molecule-321167.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-3-({4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)-1H-indole
IUPAC Traditional name
1-methyl-3-({4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)indole
Synonyms
1-methyl-3-({4-[4-(1-pyrrolidinylcarbonyl)phenoxy]-1-piperidinyl}methyl)-1H-indole

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) 0.4385441  LogD (pH = 7.4) 2.0706093 
Log P 3.5930817  Molar Refractivity 124.9809 cm3
Polarizability 48.90694 Å3 Polar Surface Area 37.71 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.76  LOG S -5.42 
Polar Surface Area 37.71 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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