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

• ChemBase编号: 607767
• 分子式: C21H30N8O
• 平均质量: 410.5159
• 单一同位素质量: 410.25425762
• SMILES: c1(n(nnn1)CCCC(=O)NC(c1nc2c([nH]1)cccc2)C)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)NC(c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C21H30N8O/c1-15-9-12-28(13-10-15)14-19-25-26-27-29(19)11-5-8-20(30)22-16(2)21-23-17-6-3-4-7-18(17)24-21/h3-4,6-7,15-16H,5,8-14H2,1-2H3,(H,22,30)(H,23,24)
• InChIKey: QJWJHROICVQXAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.391958
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.03220275
• LogD (pH = 7.4): 1.4510577
• Log P: 1.5777129
• 摩尔折射率: 127.6968 cm^3
• 极化性: 45.244007 Å^3
• 极化表面积: 104.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.11
• LOG S: -3.76
• 极化表面积: 104.62 Å^2
• 可自由旋转的化学键: 8