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

• ChemBase编号: 338298
• 分子式: C22H22ClFN4O2
• 平均质量: 428.8870832
• 单一同位素质量: 428.14153186
• SMILES: c1(nnn(c1)Cc1c(cc(cc1)F)Cl)C(=O)N1CCC(Oc2cc(ccc2)C)CC1
• Canonical SMILES: Fc1ccc(c(c1)Cl)Cn1nnc(c1)C(=O)N1CCC(CC1)Oc1cccc(c1)C
• InChI: InChI=1S/C22H22ClFN4O2/c1-15-3-2-4-19(11-15)30-18-7-9-27(10-8-18)22(29)21-14-28(26-25-21)13-16-5-6-17(24)12-20(16)23/h2-6,11-12,14,18H,7-10,13H2,1H3
• InChIKey: KGMJWECOVRLGSA-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}-4-(3-methylphenoxy)piperidine
• IUPAC传统名: 1-{1-[(2-chloro-4-fluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}-4-(3-methylphenoxy)piperidine
• 别名: 1-{[1-(2-chloro-4-fluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-(3-methylphenoxy)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.340925
• LogD (pH = 7.4): 4.340925
• Log P: 4.340925
• 摩尔折射率: 124.4774 cm^3
• 极化性: 42.568348 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: 3.45
• LOG S: -5.78
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5