N-[1-(3,5-difluorophenyl)cyclopropyl]-1-(2-methoxyacetyl)piperidine-4-carboxamide

• ChemBase编号: 485435
• 分子式: C18H22F2N2O3
• 平均质量: 352.3756864
• 单一同位素质量: 352.15984901
• SMILES: C1(NC(=O)C2CCN(C(=O)COC)CC2)(c2cc(cc(c2)F)F)CC1
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)NC1(CC1)c1cc(F)cc(c1)F
• InChI: InChI=1S/C18H22F2N2O3/c1-25-11-16(23)22-6-2-12(3-7-22)17(24)21-18(4-5-18)13-8-14(19)10-15(20)9-13/h8-10,12H,2-7,11H2,1H3,(H,21,24)
• InChIKey: ZOKDOXQNWGMJBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-difluorophenyl)cyclopropyl]-1-(2-methoxyacetyl)piperidine-4-carboxamide
• IUPAC传统名: N-[1-(3,5-difluorophenyl)cyclopropyl]-1-(2-methoxyacetyl)piperidine-4-carboxamide
• 别名: N-[1-(3,5-difluorophenyl)cyclopropyl]-1-(methoxyacetyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.472367
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1319964
• LogD (pH = 7.4): 1.1319933
• Log P: 1.1319966
• 摩尔折射率: 87.9597 cm^3
• 极化性: 33.53836 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: 1.74
• LOG S: -3.25
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5