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

• ChemBase编号: 366989
• 分子式: C20H36N6O2
• 平均质量: 392.53884
• 单一同位素质量: 392.28997442
• SMILES: C(=O)(N(CC1N(CCC1)CC)CC1CCN(CC1)CCOC)Cn1ncnc1
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)Cn1cncn1)CC1CCCN1CC
• InChI: InChI=1S/C20H36N6O2/c1-3-24-8-4-5-19(24)14-25(20(27)15-26-17-21-16-22-26)13-18-6-9-23(10-7-18)11-12-28-2/h16-19H,3-15H2,1-2H3
• InChIKey: FWGMOVONTIUKGL-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-1,2,4-triazol-1-yl)acetamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-2-(1,2,4-triazol-1-yl)acetamide
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-2-(1H-1,2,4-triazol-1-yl)acetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -6.0144396
• LogD (pH = 7.4): -2.6431427
• Log P: 0.11442744
• 摩尔折射率: 123.1272 cm^3
• 极化性: 42.907845 Å^3
• 极化表面积: 66.73 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: 0
• Log P: 1.75
• LOG S: 0.5
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 8