1-{1-[(3-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-3-(2-methylphenyl)piperidine

• ChemBase编号: 350635
• 分子式: C22H23ClN4O
• 平均质量: 394.89722
• 单一同位素质量: 394.15603906
• SMILES: c1(nnn(c1)Cc1cc(Cl)ccc1)C(=O)N1CC(c2c(C)cccc2)CCC1
• Canonical SMILES: Clc1cccc(c1)Cn1nnc(c1)C(=O)N1CCCC(C1)c1ccccc1C
• InChI: InChI=1S/C22H23ClN4O/c1-16-6-2-3-10-20(16)18-8-5-11-26(14-18)22(28)21-15-27(25-24-21)13-17-7-4-9-19(23)12-17/h2-4,6-7,9-10,12,15,18H,5,8,11,13-14H2,1H3
• InChIKey: RZRLDPHXWVCXHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(3-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-3-(2-methylphenyl)piperidine
• IUPAC传统名: 1-{1-[(3-chlorophenyl)methyl]-1,2,3-triazole-4-carbonyl}-3-(2-methylphenyl)piperidine
• 别名: 1-{[1-(3-chlorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-3-(2-methylphenyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.895155
• LogD (pH = 7.4): 4.895155
• Log P: 4.895155
• 摩尔折射率: 122.9854 cm^3
• 极化性: 42.157207 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.07
• LOG S: -6.28
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4