2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)-N-[(1-methylpiperidin-2-yl)methyl]acetamide

• ChemBase编号: 400493
• 分子式: C15H29N7O
• 平均质量: 323.43706
• 单一同位素质量: 323.24335858
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)NCC1N(C)CCCC1
• Canonical SMILES: O=C(Cn1nnnc1CN(C(C)C)C)NCC1CCCCN1C
• InChI: InChI=1S/C15H29N7O/c1-12(2)21(4)10-14-17-18-19-22(14)11-15(23)16-9-13-7-5-6-8-20(13)3/h12-13H,5-11H2,1-4H3,(H,16,23)
• InChIKey: LTFHFBWWMRAZKD-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)-N-[(1-methylpiperidin-2-yl)methyl]acetamide
• IUPAC传统名: 2-(5-{[isopropyl(methyl)amino]methyl}-1,2,3,4-tetrazol-1-yl)-N-[(1-methylpiperidin-2-yl)methyl]acetamide
• 别名: 2-(5-{[isopropyl(methyl)amino]methyl}-1H-tetrazol-1-yl)-N-[(1-methyl-2-piperidinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.355422
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.8461297
• LogD (pH = 7.4): -1.0755761
• Log P: -0.03584761
• 摩尔折射率: 103.2065 cm^3
• 极化性: 34.72304 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.87
• LOG S: -0.23
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 6