N-[1-(2,5-difluorophenyl)cyclopropyl]-1-(2-methoxyacetyl)piperidine-3-carboxamide

• ChemBase编号: 392162
• 分子式: C18H22F2N2O3
• 平均质量: 352.3756864
• 单一同位素质量: 352.15984901
• SMILES: C1(c2c(ccc(c2)F)F)(NC(=O)C2CN(C(=O)COC)CCC2)CC1
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)NC1(CC1)c1cc(F)ccc1F
• InChI: InChI=1S/C18H22F2N2O3/c1-25-11-16(23)22-8-2-3-12(10-22)17(24)21-18(6-7-18)14-9-13(19)4-5-15(14)20/h4-5,9,12H,2-3,6-8,10-11H2,1H3,(H,21,24)
• InChIKey: JQBFENQPAFQTFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,5-difluorophenyl)cyclopropyl]-1-(2-methoxyacetyl)piperidine-3-carboxamide
• IUPAC传统名: N-[1-(2,5-difluorophenyl)cyclopropyl]-1-(2-methoxyacetyl)piperidine-3-carboxamide
• 别名: N-[1-(2,5-difluorophenyl)cyclopropyl]-1-(methoxyacetyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.301848
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2879039
• LogD (pH = 7.4): 1.2878993
• Log P: 1.287904
• 摩尔折射率: 87.8057 cm^3
• 极化性: 33.538605 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.32
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5