N-[2-(2,4-difluorophenyl)-1-[1-(3-oxo-2,3-dihydro-1H-indene-1-carbonyl)piperidin-4-yl]ethyl]-N-methylcyclopropanecarboxamide

• ChemBase编号: 757333
• 分子式: C28H30F2N2O3
• 平均质量: 480.5462064
• 单一同位素质量: 480.22244927
• SMILES: C1(C(=O)N2CCC(C(N(C(=O)C3CC3)C)Cc3c(cc(cc3)F)F)CC2)c2c(C(=O)C1)cccc2
• Canonical SMILES: Fc1ccc(c(c1)F)CC(N(C(=O)C1CC1)C)C1CCN(CC1)C(=O)C1CC(=O)c2c1cccc2
• InChI: InChI=1S/C28H30F2N2O3/c1-31(27(34)18-6-7-18)25(14-19-8-9-20(29)15-24(19)30)17-10-12-32(13-11-17)28(35)23-16-26(33)22-5-3-2-4-21(22)23/h2-5,8-9,15,17-18,23,25H,6-7,10-14,16H2,1H3
• InChIKey: MVRAZQAAYNJMLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,4-difluorophenyl)-1-[1-(3-oxo-2,3-dihydro-1H-indene-1-carbonyl)piperidin-4-yl]ethyl]-N-methylcyclopropanecarboxamide
• IUPAC传统名: N-[2-(2,4-difluorophenyl)-1-[1-(3-oxo-1,2-dihydroindene-1-carbonyl)piperidin-4-yl]ethyl]-N-methylcyclopropanecarboxamide
• 别名: N-(2-(2,4-difluorophenyl)-1-{1-[(3-oxo-2,3-dihydro-1H-inden-1-yl)carbonyl]-4-piperidinyl}ethyl)-N-methylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.347393
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5521123
• LogD (pH = 7.4): 3.5521126
• Log P: 3.5521128
• 摩尔折射率: 128.9913 cm^3
• 极化性: 49.02251 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.13
• LOG S: -3.85
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 6