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

• ChemBase编号: 684930
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: n1c(nnn1C)c1ccc(C(=O)NC2CCN(Cc3ncccc3)CC2)cc1
• Canonical SMILES: Cn1nnc(n1)c1ccc(cc1)C(=O)NC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C20H23N7O/c1-26-24-19(23-25-26)15-5-7-16(8-6-15)20(28)22-17-9-12-27(13-10-17)14-18-4-2-3-11-21-18/h2-8,11,17H,9-10,12-14H2,1H3,(H,22,28)
• InChIKey: FDFXUAKOMAPSSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.350777
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.23193824
• LogD (pH = 7.4): 1.6930505
• Log P: 1.8868101
• 摩尔折射率: 129.9959 cm^3
• 极化性: 40.794464 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: 6
• 质子供体: 1
• Log P: 0.53
• LOG S: -1.1
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 5