2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)-1-[4-(5-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 457935
• 分子式: C21H30N8O
• 平均质量: 410.5159
• 单一同位素质量: 410.25425762
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)N1CCC(c2nc3c([nH]2)ccc(c3)C)CC1
• Canonical SMILES: CN(C(C)C)Cc1nnnn1CC(=O)N1CCC(CC1)c1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C21H30N8O/c1-14(2)27(4)12-19-24-25-26-29(19)13-20(30)28-9-7-16(8-10-28)21-22-17-6-5-15(3)11-18(17)23-21/h5-6,11,14,16H,7-10,12-13H2,1-4H3,(H,22,23)
• InChIKey: VKTDXNKNQZVIIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)-1-[4-(5-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(5-{[isopropyl(methyl)amino]methyl}-1,2,3,4-tetrazol-1-yl)-1-[4-(5-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]ethanone
• 别名: N-methyl-N-[(1-{2-[4-(5-methyl-1H-benzimidazol-2-yl)-1-piperidinyl]-2-oxoethyl}-1H-tetrazol-5-yl)methyl]-2-propanamine

理论计算性质

JChem

• Acid pKa: 12.025659
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.015476274
• LogD (pH = 7.4): 1.3890254
• Log P: 1.4514972
• 摩尔折射率: 128.4605 cm^3
• 极化性: 45.165485 Å^3
• 极化表面积: 95.83 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: 7
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.58
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 5