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

• ChemBase编号: 474622
• 分子式: C22H35N7O
• 平均质量: 413.5596
• 单一同位素质量: 413.29030878
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)NCC1CCN(CCc2ccccc2)CC1
• Canonical SMILES: O=C(Cn1nnnc1CN(C(C)C)C)NCC1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C22H35N7O/c1-18(2)27(3)16-21-24-25-26-29(21)17-22(30)23-15-20-10-13-28(14-11-20)12-9-19-7-5-4-6-8-19/h4-8,18,20H,9-17H2,1-3H3,(H,23,30)
• InChIKey: CROYCOQJBAAOKM-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-(2-phenylethyl)piperidin-4-yl]methyl}acetamide
• IUPAC传统名: 2-(5-{[isopropyl(methyl)amino]methyl}-1,2,3,4-tetrazol-1-yl)-N-{[1-(2-phenylethyl)piperidin-4-yl]methyl}acetamide
• 别名: 2-(5-{[isopropyl(methyl)amino]methyl}-1H-tetrazol-1-yl)-N-{[1-(2-phenylethyl)-4-piperidinyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.400269
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.8492205
• LogD (pH = 7.4): -0.4283971
• Log P: 1.5359159
• 摩尔折射率: 133.0119 cm^3
• 极化性: 46.064095 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.8
• LOG S: -2.33
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 9