N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-4-(1H-1,2,3,4-tetrazol-1-yl)benzamide

• ChemBase编号: 724936
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: n1(nnnc1)c1ccc(C(=O)NCC(N2CCCCC2)c2cnccc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1cnnn1)NCC(c1cccnc1)N1CCCCC1
• InChI: InChI=1S/C20H23N7O/c28-20(16-6-8-18(9-7-16)27-15-23-24-25-27)22-14-19(17-5-4-10-21-13-17)26-11-2-1-3-12-26/h4-10,13,15,19H,1-3,11-12,14H2,(H,22,28)
• InChIKey: RAYCKBMSWWGCIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-4-(1H-1,2,3,4-tetrazol-1-yl)benzamide
• IUPAC传统名: N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-4-(1,2,3,4-tetrazol-1-yl)benzamide
• 别名: N-(2-piperidin-1-yl-2-pyridin-3-ylethyl)-4-(1H-tetrazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.184954
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.63025904
• LogD (pH = 7.4): 1.0658005
• Log P: 1.5205649
• 摩尔折射率: 109.255 cm^3
• 极化性: 40.871365 Å^3
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.45
• LOG S: -1.04
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 6