(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)piperidin-3-ol

• ChemBase ID: 639018
• Molecular Formular: C19H19N5O3
• Molecular Mass: 365.38586
• Monoisotopic Mass: 365.14878949
• SMILES: c1(n(nnn1)c1ccccc1)N1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)c1nnnn1c1ccccc1
• InChI: InChI=1S/C19H19N5O3/c25-16-11-23(19-20-21-22-24(19)14-4-2-1-3-5-14)9-8-15(16)13-6-7-17-18(10-13)27-12-26-17/h1-7,10,15-16,25H,8-9,11-12H2/t15-,16+/m0/s1
• InChIKey: SJAVNYUKWHNRLC-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(1-phenyl-1,2,3,4-tetrazol-5-yl)piperidin-3-ol
• Synonyms: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-(1-phenyl-1H-tetrazol-5-yl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 100.7318 cm^3
• Polarizability: 37.88589 Å^3
• Polar Surface Area: 85.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.452201
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.7004366
• LogD (pH = 7.4): 2.7004368
• Log P: 2.7004368

供应商提供(Chembridge)

• Polar Surface Area: 85.53 Å^2
• Rotatable Bonds: 3
• H Acceptors: 6
• H Donor: 1
• Log P: 2.61
• LOG S: -4.09