N-(2-hydroxybutyl)-4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}butanamide

• ChemBase编号: 461336
• 分子式: C16H30N6O2
• 平均质量: 338.4484
• 单一同位素质量: 338.24302423
• SMILES: c1(n(nnn1)CCCC(=O)NCC(O)CC)CN1CCC(CC1)C
• Canonical SMILES: CCC(CNC(=O)CCCn1nnnc1CN1CCC(CC1)C)O
• InChI: InChI=1S/C16H30N6O2/c1-3-14(23)11-17-16(24)5-4-8-22-15(18-19-20-22)12-21-9-6-13(2)7-10-21/h13-14,23H,3-12H2,1-2H3,(H,17,24)
• InChIKey: VEANYANPJCXCAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxybutyl)-4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}butanamide
• IUPAC传统名: N-(2-hydroxybutyl)-4-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}butanamide
• 别名: N-(2-hydroxybutyl)-4-{5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}butanamide

理论计算性质

JChem

• Acid pKa: 14.743624
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2618539
• LogD (pH = 7.4): 0.049014214
• Log P: 0.17404626
• 摩尔折射率: 105.5879 cm^3
• 极化性: 35.675976 Å^3
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.93
• LOG S: -2.18
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 8