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

• ChemBase编号: 343073
• 分子式: C18H17ClFN5OS
• 平均质量: 405.8768832
• 单一同位素质量: 405.08263709
• SMILES: c1(C(=O)N2C(c3nccs3)CCCC2)nnn(c1)Cc1c(cc(cc1)F)Cl
• Canonical SMILES: Fc1ccc(c(c1)Cl)Cn1nnc(c1)C(=O)N1CCCCC1c1nccs1
• InChI: InChI=1S/C18H17ClFN5OS/c19-14-9-13(20)5-4-12(14)10-24-11-15(22-23-24)18(26)25-7-2-1-3-16(25)17-21-6-8-27-17/h4-6,8-9,11,16H,1-3,7,10H2
• InChIKey: DTVSPUYRYLKEPO-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}-2-(1,3-thiazol-2-yl)piperidine
• IUPAC传统名: 1-{1-[(2-chloro-4-fluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}-2-(1,3-thiazol-2-yl)piperidine
• 别名: 1-{[1-(2-chloro-4-fluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-2-(1,3-thiazol-2-yl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6938822
• LogD (pH = 7.4): 3.6940453
• Log P: 3.6940472
• 摩尔折射率: 112.4873 cm^3
• 极化性: 38.000957 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.73
• LOG S: -4.59
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4