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

• ChemBase编号: 499980
• 分子式: C19H35N7O2
• 平均质量: 393.5269
• 单一同位素质量: 393.2852234
• SMILES: c1(n(nnn1)CCCC(=O)NCCN1CC(O)CCC1)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)NCCN1CCCC(C1)O
• InChI: InChI=1S/C19H35N7O2/c1-16-6-11-25(12-7-16)15-18-21-22-23-26(18)10-3-5-19(28)20-8-13-24-9-2-4-17(27)14-24/h16-17,27H,2-15H2,1H3,(H,20,28)
• InChIKey: PZTSSXDJEACXJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.778913
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.1564054
• LogD (pH = 7.4): -1.0847858
• Log P: -0.2808421
• 摩尔折射率: 121.8754 cm^3
• 极化性: 41.99096 Å^3
• 极化表面积: 99.41 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: 8
• 质子供体: 2
• Log P: 1.03
• LOG S: -1.48
• 极化表面积: 99.41 Å^2
• 可自由旋转的化学键: 9