1-[(4-chlorophenyl)methyl]-N-(3-methoxypropyl)-N-(1-methylpiperidin-4-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 336701
• 分子式: C20H28ClN5O2
• 平均质量: 405.92162
• 单一同位素质量: 405.19315284
• SMILES: c1(nnn(c1)Cc1ccc(Cl)cc1)C(=O)N(C1CCN(CC1)C)CCCOC
• Canonical SMILES: COCCCN(C(=O)c1nnn(c1)Cc1ccc(cc1)Cl)C1CCN(CC1)C
• InChI: InChI=1S/C20H28ClN5O2/c1-24-11-8-18(9-12-24)26(10-3-13-28-2)20(27)19-15-25(23-22-19)14-16-4-6-17(21)7-5-16/h4-7,15,18H,3,8-14H2,1-2H3
• InChIKey: VVBAPCYEICTXDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)methyl]-N-(3-methoxypropyl)-N-(1-methylpiperidin-4-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-N-(3-methoxypropyl)-N-(1-methylpiperidin-4-yl)-1,2,3-triazole-4-carboxamide
• 别名: 1-(4-chlorobenzyl)-N-(3-methoxypropyl)-N-(1-methyl-4-piperidinyl)-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): -0.66661876
• LogD (pH = 7.4): 1.10367
• Log P: 2.072381
• 摩尔折射率: 122.5956 cm^3
• 极化性: 42.25382 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: 1.34
• LOG S: -2.59
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7