1-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one

• ChemBase ID: 549826
• Molecular Formular: C16H19N5O4
• Molecular Mass: 345.35316
• Monoisotopic Mass: 345.14370411
• SMILES: n1nn(cn1)CCC(=O)N1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)CCn1cnnn1
• InChI: InChI=1S/C16H19N5O4/c22-13-8-20(16(23)4-6-21-9-17-18-19-21)5-3-12(13)11-1-2-14-15(7-11)25-10-24-14/h1-2,7,9,12-13,22H,3-6,8,10H2/t12-,13+/m0/s1
• InChIKey: WTAPIMFIOBZVNN-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-3-(1,2,3,4-tetrazol-1-yl)propan-1-one
• Synonyms: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-[3-(1H-tetrazol-1-yl)propanoyl]piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4683485
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.3944101
• LogD (pH = 7.4): -0.39440998
• Log P: -0.39440995
• Molar Refractivity: 99.7712 cm^3
• Polarizability: 33.402935 Å^3
• Polar Surface Area: 102.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.25
• LOG S: -3.24
• Polar Surface Area: 102.6 Å^2
• Rotatable Bonds: 4