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

• ChemBase编号: 553951
• 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)NCC1CN(CCc2ccccc2)CCC1
• Canonical SMILES: O=C(Cn1nnnc1CN(C(C)C)C)NCC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C22H35N7O/c1-18(2)27(3)16-21-24-25-26-29(21)17-22(30)23-14-20-10-7-12-28(15-20)13-11-19-8-5-4-6-9-19/h4-6,8-9,18,20H,7,10-17H2,1-3H3,(H,23,30)
• InChIKey: ZIBIZIJIPWTYHQ-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-3-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-3-yl]methyl}acetamide
• 别名: 2-(5-{[isopropyl(methyl)amino]methyl}-1H-tetrazol-1-yl)-N-{[1-(2-phenylethyl)-3-piperidinyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.464918
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.7854254
• LogD (pH = 7.4): -0.32428157
• Log P: 1.5774726
• 摩尔折射率: 132.9131 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: -2.35
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 9