N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide

• ChemBase编号: 424588
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: C(=O)(N(C1CCN(CC1)C)Cc1ccncc1)c1c(c2nnn[nH]2)cccc1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)c1ccccc1c1[nH]nnn1)Cc1ccncc1
• InChI: InChI=1S/C20H23N7O/c1-26-12-8-16(9-13-26)27(14-15-6-10-21-11-7-15)20(28)18-5-3-2-4-17(18)19-22-24-25-23-19/h2-7,10-11,16H,8-9,12-14H2,1H3,(H,22,23,24,25)
• InChIKey: VNKCMHGZUZZGBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• IUPAC传统名: N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• 别名: N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)-2-(1H-tetrazol-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 4.0677104
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0457609
• LogD (pH = 7.4): -0.87214535
• Log P: -0.9057543
• 摩尔折射率: 120.1988 cm^3
• 极化性: 40.882175 Å^3
• 极化表面积: 90.9 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: 6
• 质子供体: 1
• Log P: 0.19
• LOG S: -2.12
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 5