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

• ChemBase编号: 656357
• 分子式: C21H25ClN6O
• 平均质量: 412.9158
• 单一同位素质量: 412.17783713
• SMILES: c1(C(=O)N2C(CCn3c(ncc3)C)CCCC2)nnn(c1)Cc1c(Cl)cccc1
• Canonical SMILES: O=C(N1CCCCC1CCn1ccnc1C)c1nnn(c1)Cc1ccccc1Cl
• InChI: InChI=1S/C21H25ClN6O/c1-16-23-10-13-26(16)12-9-18-7-4-5-11-28(18)21(29)20-15-27(25-24-20)14-17-6-2-3-8-19(17)22/h2-3,6,8,10,13,15,18H,4-5,7,9,11-12,14H2,1H3
• InChIKey: SVWSPRCQGXZVBH-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}-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-{1-[(2-chlorophenyl)methyl]-1,2,3-triazole-4-carbonyl}-2-[2-(2-methylimidazol-1-yl)ethyl]piperidine
• 别名: 1-{[1-(2-chlorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0198052
• LogD (pH = 7.4): 2.787731
• Log P: 3.0326753
• 摩尔折射率: 124.2944 cm^3
• 极化性: 42.687325 Å^3
• 极化表面积: 68.84 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: 6
• 质子供体: 0
• Log P: 2.54
• LOG S: -5.08
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6