N-[(3-chloro-4-fluorophenyl)methyl]-1-(2-methoxyacetyl)piperidine-3-carboxamide

• ChemBase编号: 718400
• 分子式: C16H20ClFN2O3
• 平均质量: 342.7930032
• 单一同位素质量: 342.11464841
• SMILES: N1(C(=O)COC)CC(C(=O)NCc2cc(c(cc2)F)Cl)CCC1
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)NCc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C16H20ClFN2O3/c1-23-10-15(21)20-6-2-3-12(9-20)16(22)19-8-11-4-5-14(18)13(17)7-11/h4-5,7,12H,2-3,6,8-10H2,1H3,(H,19,22)
• InChIKey: NKIWWWWZICYYBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chloro-4-fluorophenyl)methyl]-1-(2-methoxyacetyl)piperidine-3-carboxamide
• IUPAC传统名: N-[(3-chloro-4-fluorophenyl)methyl]-1-(2-methoxyacetyl)piperidine-3-carboxamide
• 别名: N-(3-chloro-4-fluorobenzyl)-1-(methoxyacetyl)-3-piperidinecarboxamide

理论计算性质

JChem

• LogD (pH = 7.4): 1.3599135
• Log P: 1.3599136
• 摩尔折射率: 85.2933 cm^3
• 极化性: 32.79756 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.0235815
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3599135

Provided by Chembridge

• Log P: 1.39
• LOG S: -2.89
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1