N-{[1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)piperidin-3-yl]methyl}pyridine-3-carboxamide

• ChemBase编号: 622463
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: c1(n(nnn1)c1ccccc1)N1CC(CNC(=O)c2cnccc2)CCC1
• Canonical SMILES: O=C(c1cccnc1)NCC1CCCN(C1)c1nnnn1c1ccccc1
• InChI: InChI=1S/C19H21N7O/c27-18(16-7-4-10-20-13-16)21-12-15-6-5-11-25(14-15)19-22-23-24-26(19)17-8-2-1-3-9-17/h1-4,7-10,13,15H,5-6,11-12,14H2,(H,21,27)
• InChIKey: RYDJZHXUBQZIIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)piperidin-3-yl]methyl}pyridine-3-carboxamide
• IUPAC传统名: N-{[1-(1-phenyl-1,2,3,4-tetrazol-5-yl)piperidin-3-yl]methyl}pyridine-3-carboxamide
• 别名: N-{[1-(1-phenyl-1H-tetrazol-5-yl)piperidin-3-yl]methyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.843131
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9665422
• LogD (pH = 7.4): 1.971583
• Log P: 1.9716479
• 摩尔折射率: 104.9532 cm^3
• 极化性: 38.646324 Å^3
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.46
• LOG S: -3.1
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 5