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1-(1-{2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetyl}piperidin-3-yl)-3-phenylpropan-1-one

ChemBase ID: 323268
Molecular Formular: C22H30N6O3
Molecular Mass: 426.512
Monoisotopic Mass: 426.23793885
SMILES and InChIs

SMILES:
n1(c(nnn1)CN1CCOCC1)CC(=O)N1CC(C(=O)CCc2ccccc2)CCC1
Canonical SMILES:
O=C(C1CCCN(C1)C(=O)Cn1nnnc1CN1CCOCC1)CCc1ccccc1
InChI:
InChI=1S/C22H30N6O3/c29-20(9-8-18-5-2-1-3-6-18)19-7-4-10-27(15-19)22(30)17-28-21(23-24-25-28)16-26-11-13-31-14-12-26/h1-3,5-6,19H,4,7-17H2
InChIKey:
SDFHPHLNCHDPPN-UHFFFAOYSA-N

Cite this record

CBID:323268 http://www.chembase.cn/molecule-323268.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(1-{2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetyl}piperidin-3-yl)-3-phenylpropan-1-one
IUPAC Traditional name
1-(1-{2-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetyl}piperidin-3-yl)-3-phenylpropan-1-one
Synonyms
1-(1-{[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]acetyl}-3-piperidinyl)-3-phenyl-1-propanone

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11409084 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 19.700058  H Acceptors
H Donor LogD (pH = 5.5) 1.1016954 
LogD (pH = 7.4) 1.1046813  Log P 1.1047194 
Molar Refractivity 129.2809 cm3 Polarizability 44.682266 Å3
Polar Surface Area 93.45 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.43  LOG S -1.11 
Polar Surface Area 93.45 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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