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

• ChemBase编号: 762652
• 分子式: C23H29N7O
• 平均质量: 419.52266
• 单一同位素质量: 419.24335858
• SMILES: n1(nnnc1)c1cc(C(=O)NC2CN(Cc3ccc(CC(C)C)cc3)CCC2)ccn1
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCCC(C1)NC(=O)c1ccnc(c1)n1cnnn1)C
• InChI: InChI=1S/C23H29N7O/c1-17(2)12-18-5-7-19(8-6-18)14-29-11-3-4-21(15-29)26-23(31)20-9-10-24-22(13-20)30-16-25-27-28-30/h5-10,13,16-17,21H,3-4,11-12,14-15H2,1-2H3,(H,26,31)
• InChIKey: OYWWYMPTUQFCNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.49485
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.98025435
• LogD (pH = 7.4): 2.731929
• Log P: 3.3600316
• 摩尔折射率: 123.7593 cm^3
• 极化性: 45.656868 Å^3
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.22
• LOG S: -4.78
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 6