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

• ChemBase编号: 495962
• 分子式: C22H22ClFN4O
• 平均质量: 412.8876832
• 单一同位素质量: 412.14661724
• SMILES: c1(nnn(c1)Cc1c(cc(cc1)F)Cl)C(=O)N1CC(c2c(C)cccc2)CCC1
• Canonical SMILES: Fc1ccc(c(c1)Cl)Cn1nnc(c1)C(=O)N1CCCC(C1)c1ccccc1C
• InChI: InChI=1S/C22H22ClFN4O/c1-15-5-2-3-7-19(15)16-6-4-10-27(12-16)22(29)21-14-28(26-25-21)13-17-8-9-18(24)11-20(17)23/h2-3,5,7-9,11,14,16H,4,6,10,12-13H2,1H3
• InChIKey: AQVVCYCQVRCEGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2-chloro-4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-3-(2-methylphenyl)piperidine
• IUPAC传统名: 1-{1-[(2-chloro-4-fluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}-3-(2-methylphenyl)piperidine
• 别名: 1-{[1-(2-chloro-4-fluorobenzyl)-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): 5.0378566
• LogD (pH = 7.4): 5.037857
• Log P: 5.037857
• 摩尔折射率: 123.2018 cm^3
• 极化性: 41.85653 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.22
• LOG S: -6.15
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4