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

• ChemBase编号: 394959
• 分子式: C23H25ClN4O3
• 平均质量: 440.9226
• 单一同位素质量: 440.16151836
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)N1CC(COc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)OCC1CCCN(C1)C(=O)c1nnn(c1)Cc1ccccc1Cl
• InChI: InChI=1S/C23H25ClN4O3/c1-30-19-8-10-20(11-9-19)31-16-17-5-4-12-27(13-17)23(29)22-15-28(26-25-22)14-18-6-2-3-7-21(18)24/h2-3,6-11,15,17H,4-5,12-14,16H2,1H3
• InChIKey: NSDFCLDTUFPVBV-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-(4-methoxyphenoxymethyl)piperidine
• IUPAC传统名: 1-{1-[(2-chlorophenyl)methyl]-1,2,3-triazole-4-carbonyl}-3-(4-methoxyphenoxymethyl)piperidine
• 别名: 1-{[1-(2-chlorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-3-[(4-methoxyphenoxy)methyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.029288
• LogD (pH = 7.4): 4.029288
• Log P: 4.029288
• 摩尔折射率: 130.4022 cm^3
• 极化性: 45.462826 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.51
• LOG S: -5.21
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 6