2-hydroxy-N-[2-(1-methylpiperidin-3-yl)ethyl]-4-(1H-1,2,3,4-tetrazol-1-yl)benzamide

• ChemBase编号: 422622
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: n1(nnnc1)c1cc(c(C(=O)NCCC2CN(CCC2)C)cc1)O
• Canonical SMILES: CN1CCCC(C1)CCNC(=O)c1ccc(cc1O)n1cnnn1
• InChI: InChI=1S/C16H22N6O2/c1-21-8-2-3-12(10-21)6-7-17-16(24)14-5-4-13(9-15(14)23)22-11-18-19-20-22/h4-5,9,11-12,23H,2-3,6-8,10H2,1H3,(H,17,24)
• InChIKey: XPTCOELMXDXDRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-[2-(1-methylpiperidin-3-yl)ethyl]-4-(1H-1,2,3,4-tetrazol-1-yl)benzamide
• IUPAC传统名: 2-hydroxy-N-[2-(1-methylpiperidin-3-yl)ethyl]-4-(1,2,3,4-tetrazol-1-yl)benzamide
• 别名: 2-hydroxy-N-[2-(1-methylpiperidin-3-yl)ethyl]-4-(1H-tetrazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 8.001161
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.875738
• LogD (pH = 7.4): -0.40738747
• Log P: 0.13072875
• 摩尔折射率: 93.819 cm^3
• 极化性: 34.64756 Å^3
• 极化表面积: 96.17 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: 2
• Log P: 1.3
• LOG S: -2.14
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 5