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

• ChemBase编号: 394089
• 分子式: C17H20ClFN4O2
• 平均质量: 366.8177032
• 单一同位素质量: 366.1258818
• SMILES: c1(nnn(c1)Cc1c(cc(cc1)F)Cl)C(=O)N1CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)C(=O)c1nnn(c1)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C17H20ClFN4O2/c1-25-11-12-3-2-6-22(8-12)17(24)16-10-23(21-20-16)9-13-4-5-14(19)7-15(13)18/h4-5,7,10,12H,2-3,6,8-9,11H2,1H3
• InChIKey: IFMBEWPBIJYKTQ-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-(methoxymethyl)piperidine
• IUPAC传统名: 1-{1-[(2-chloro-4-fluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}-3-(methoxymethyl)piperidine
• 别名: 1-{[1-(2-chloro-4-fluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-3-(methoxymethyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6386359
• LogD (pH = 7.4): 2.638636
• Log P: 2.638636
• 摩尔折射率: 104.6467 cm^3
• 极化性: 34.977234 Å^3
• 极化表面积: 60.25 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: 5
• 质子供体: 0
• Log P: 1.32
• LOG S: -3.96
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4