N-{[3-(difluoromethoxy)phenyl]methyl}-1-(2-methoxyacetyl)piperidine-4-carboxamide

• ChemBase编号: 659732
• 分子式: C17H22F2N2O4
• 平均质量: 356.3643864
• 单一同位素质量: 356.15476363
• SMILES: N1(C(=O)COC)CCC(C(=O)NCc2cc(OC(F)F)ccc2)CC1
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)NCc1cccc(c1)OC(F)F
• InChI: InChI=1S/C17H22F2N2O4/c1-24-11-15(22)21-7-5-13(6-8-21)16(23)20-10-12-3-2-4-14(9-12)25-17(18)19/h2-4,9,13,17H,5-8,10-11H2,1H3,(H,20,23)
• InChIKey: HVKPISZGEBOBDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(difluoromethoxy)phenyl]methyl}-1-(2-methoxyacetyl)piperidine-4-carboxamide
• IUPAC传统名: N-{[3-(difluoromethoxy)phenyl]methyl}-1-(2-methoxyacetyl)piperidine-4-carboxamide
• 别名: N-[3-(difluoromethoxy)benzyl]-1-(methoxyacetyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.340306
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2263464
• LogD (pH = 7.4): 1.2263464
• Log P: 1.2263465
• 摩尔折射率: 86.8982 cm^3
• 极化性: 33.223675 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.68
• LOG S: -2.38
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7