1-[(2-chlorophenyl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-methyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 338461
• 分子式: C20H28ClN5O2
• 平均质量: 405.92162
• 单一同位素质量: 405.19315284
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)N(CC1CCN(CC1)CCOC)C
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)c1nnn(c1)Cc1ccccc1Cl)C
• InChI: InChI=1S/C20H28ClN5O2/c1-24(13-16-7-9-25(10-8-16)11-12-28-2)20(27)19-15-26(23-22-19)14-17-5-3-4-6-18(17)21/h3-6,15-16H,7-14H2,1-2H3
• InChIKey: QUYKSOYIVXRZEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chlorophenyl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-chlorophenyl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-methyl-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-chlorobenzyl)-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-N-methyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6327422
• LogD (pH = 7.4): 1.0319762
• Log P: 2.473022
• 摩尔折射率: 122.5482 cm^3
• 极化性: 42.259373 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.59
• LOG S: -2.15
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7