N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-2-(1H-1,2,3,4-tetrazol-1-yl)acetamide

• ChemBase编号: 756673
• 分子式: C19H35N7O2
• 平均质量: 393.5269
• 单一同位素质量: 393.2852234
• SMILES: n1(nnnc1)CC(=O)N(CC1N(CCC1)CC)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)Cn1cnnn1)CC1CCCN1CC
• InChI: InChI=1S/C19H35N7O2/c1-3-24-8-4-5-18(24)14-25(19(27)15-26-16-20-21-22-26)13-17-6-9-23(10-7-17)11-12-28-2/h16-18H,3-15H2,1-2H3
• InChIKey: XURLPXDWFGMCTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-2-(1H-1,2,3,4-tetrazol-1-yl)acetamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-2-(1,2,3,4-tetrazol-1-yl)acetamide
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-2-(1H-tetrazol-1-yl)acetamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -6.3761096
• LogD (pH = 7.4): -3.0050147
• Log P: -0.24744709
• 摩尔折射率: 122.5263 cm^3
• 极化性: 42.06336 Å^3
• 极化表面积: 79.62 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: 8
• 质子供体: 0
• Log P: 1.73
• LOG S: 0.96
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 8