N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzamide

• ChemBase编号: 595039
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: n1c(nnn1C)c1ccc(C(=O)NCCN2C(CO)CCCC2)cc1
• Canonical SMILES: OCC1CCCCN1CCNC(=O)c1ccc(cc1)c1nnn(n1)C
• InChI: InChI=1S/C17H24N6O2/c1-22-20-16(19-21-22)13-5-7-14(8-6-13)17(25)18-9-11-23-10-3-2-4-15(23)12-24/h5-8,15,24H,2-4,9-12H2,1H3,(H,18,25)
• InChIKey: NZGSFOOOTOQHKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.182869
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.125371
• LogD (pH = 7.4): 0.65159523
• Log P: 1.3664081
• 摩尔折射率: 118.7349 cm^3
• 极化性: 36.41916 Å^3
• 极化表面积: 96.17 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: 2
• Log P: 1.03
• LOG S: -2.59
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 6