2-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)benzamide

• ChemBase编号: 490996
• 分子式: C20H23N7O2
• 平均质量: 393.44232
• 单一同位素质量: 393.19132301
• SMILES: n1nc([nH]n1)CNC(=O)c1c(OC2CCN(Cc3ncccc3)CC2)cccc1
• Canonical SMILES: O=C(c1ccccc1OC1CCN(CC1)Cc1ccccn1)NCc1nnn[nH]1
• InChI: InChI=1S/C20H23N7O2/c28-20(22-13-19-23-25-26-24-19)17-6-1-2-7-18(17)29-16-8-11-27(12-9-16)14-15-5-3-4-10-21-15/h1-7,10,16H,8-9,11-14H2,(H,22,28)(H,23,24,25,26)
• InChIKey: GFENWGIRUDFQJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)benzamide
• IUPAC传统名: 2-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)benzamide
• 别名: 2-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}-N-(1H-tetrazol-5-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 4.1134114
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.414985
• LogD (pH = 7.4): -1.1443262
• Log P: -1.3780048
• 摩尔折射率: 110.0811 cm^3
• 极化性: 40.90205 Å^3
• 极化表面积: 108.92 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: 2
• Log P: 0.01
• LOG S: -2.09
• 极化表面积: 108.92 Å^2
• 可自由旋转的化学键: 7