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

• ChemBase编号: 400272
• 分子式: C22H22ClFN4O
• 平均质量: 412.8876832
• 单一同位素质量: 412.14661724
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)N1CCC(Cc2c(F)cccc2)CC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1Cl)N1CCC(CC1)Cc1ccccc1F
• InChI: InChI=1S/C22H22ClFN4O/c23-19-7-3-1-6-18(19)14-28-15-21(25-26-28)22(29)27-11-9-16(10-12-27)13-17-5-2-4-8-20(17)24/h1-8,15-16H,9-14H2
• InChIKey: YTWTZJFZOFPLOA-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}-4-[(2-fluorophenyl)methyl]piperidine
• IUPAC传统名: 1-{1-[(2-chlorophenyl)methyl]-1,2,3-triazole-4-carbonyl}-4-[(2-fluorophenyl)methyl]piperidine
• 别名: 1-{[1-(2-chlorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-(2-fluorobenzyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.8910503
• LogD (pH = 7.4): 4.8910503
• Log P: 4.8910503
• 摩尔折射率: 122.8386 cm^3
• 极化性: 41.85494 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.15
• LOG S: -5.61
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5