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(3S,4R)-4-(hydroxymethyl)-1-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperidin-3-ol

ChemBase ID: 370435
Molecular Formular: C15H19N5O3
Molecular Mass: 317.34306
Monoisotopic Mass: 317.14878949
SMILES and InChIs

SMILES:
N1(C(=O)c2ccc(Cn3nnnc3)cc2)C[C@H]([C@H](CC1)CO)O
Canonical SMILES:
OC[C@H]1CCN(C[C@H]1O)C(=O)c1ccc(cc1)Cn1cnnn1
InChI:
InChI=1S/C15H19N5O3/c21-9-13-5-6-19(8-14(13)22)15(23)12-3-1-11(2-4-12)7-20-10-16-17-18-20/h1-4,10,13-14,21-22H,5-9H2/t13-,14-/m1/s1
InChIKey:
JVQYBBUECXVENO-ZIAGYGMSSA-N

Cite this record

CBID:370435 http://www.chembase.cn/molecule-370435.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S,4R)-4-(hydroxymethyl)-1-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperidin-3-ol
IUPAC Traditional name
(3S,4R)-4-(hydroxymethyl)-1-[4-(1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperidin-3-ol
Synonyms
(3S*,4R*)-4-(hydroxymethyl)-1-[4-(1H-tetrazol-1-ylmethyl)benzoyl]-3-piperidinol

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)
Acid pKa 14.4344015  H Acceptors
H Donor LogD (pH = 5.5) -0.8795095 
LogD (pH = 7.4) -0.8795093  Log P -0.87950927 
Molar Refractivity 96.824 cm3 Polarizability 31.226538 Å3
Polar Surface Area 104.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -1.81  LOG S -1.28 
Polar Surface Area 104.37 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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