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

• ChemBase编号: 451432
• 分子式: C23H25ClN4O
• 平均质量: 408.9238
• 单一同位素质量: 408.17168912
• SMILES: c1(C(=O)N2C(CCc3ccccc3)CCCC2)nnn(c1)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)Cn1nnc(c1)C(=O)N1CCCCC1CCc1ccccc1
• InChI: InChI=1S/C23H25ClN4O/c24-20-12-9-19(10-13-20)16-27-17-22(25-26-27)23(29)28-15-5-4-8-21(28)14-11-18-6-2-1-3-7-18/h1-3,6-7,9-10,12-13,17,21H,4-5,8,11,14-16H2
• InChIKey: OZIVSAYIOXKBNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.400427
• LogD (pH = 7.4): 5.400427
• Log P: 5.400427
• 摩尔折射率: 127.0164 cm^3
• 极化性: 44.07308 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.53
• LOG S: -6.4
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6