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

• ChemBase编号: 632056
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: c1(nnn[nH]1)c1c(C(=O)NCCN2C(CO)CCCC2)cccc1
• Canonical SMILES: OCC1CCCCN1CCNC(=O)c1ccccc1c1nnn[nH]1
• InChI: InChI=1S/C16H22N6O2/c23-11-12-5-3-4-9-22(12)10-8-17-16(24)14-7-2-1-6-13(14)15-18-20-21-19-15/h1-2,6-7,12,23H,3-5,8-11H2,(H,17,24)(H,18,19,20,21)
• InChIKey: CZIQTIGRCKXDAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.118026
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.4580864
• LogD (pH = 7.4): -1.3590065
• Log P: -1.4436064
• 摩尔折射率: 103.5189 cm^3
• 极化性: 34.67015 Å^3
• 极化表面积: 107.03 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: 3
• Log P: 0.29
• LOG S: -3.17
• 极化表面积: 107.03 Å^2
• 可自由旋转的化学键: 6