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

• ChemBase编号: 438737
• 分子式: C23H25ClN4O2
• 平均质量: 424.9232
• 单一同位素质量: 424.16660374
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)N1CC(COc2c(C)cccc2)CCC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1Cl)N1CCCC(C1)COc1ccccc1C
• InChI: InChI=1S/C23H25ClN4O2/c1-17-7-2-5-11-22(17)30-16-18-8-6-12-27(13-18)23(29)21-15-28(26-25-21)14-19-9-3-4-10-20(19)24/h2-5,7,9-11,15,18H,6,8,12-14,16H2,1H3
• InChIKey: CYMACTKJEKJKHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.7003803
• LogD (pH = 7.4): 4.700381
• Log P: 4.700381
• 摩尔折射率: 128.9802 cm^3
• 极化性: 44.69264 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.92
• LOG S: -5.96
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6