N-[(3R,4R)-3-hydroxy-1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)piperidin-4-yl]pyridine-2-carboxamide

• ChemBase编号: 699633
• 分子式: C18H19N7O2
• 平均质量: 365.38916
• 单一同位素质量: 365.16002288
• SMILES: c1(n(nnn1)c1ccccc1)N1C[C@H]([C@H](NC(=O)c2ncccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccccn1)c1nnnn1c1ccccc1
• InChI: InChI=1S/C18H19N7O2/c26-16-12-24(18-21-22-23-25(18)13-6-2-1-3-7-13)11-9-14(16)20-17(27)15-8-4-5-10-19-15/h1-8,10,14,16,26H,9,11-12H2,(H,20,27)/t14-,16-/m1/s1
• InChIKey: VQEABTCKLFNMFW-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)piperidin-4-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-(1-phenyl-1,2,3,4-tetrazol-5-yl)piperidin-4-yl]pyridine-2-carboxamide
• 别名: N-[(3R*,4R*)-3-hydroxy-1-(1-phenyl-1H-tetrazol-5-yl)piperidin-4-yl]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.064106
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.1650288
• LogD (pH = 7.4): 1.1650457
• Log P: 1.1650461
• 摩尔折射率: 100.9591 cm^3
• 极化性: 37.45453 Å^3
• 极化表面积: 109.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.09
• LOG S: -3.1
• 极化表面积: 109.06 Å^2
• 可自由旋转的化学键: 4