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

• ChemBase编号: 328678
• 分子式: C27H30F2N2O3
• 平均质量: 468.5355064
• 单一同位素质量: 468.22244927
• SMILES: C1(C(=O)N2CCC(C(N(C(=O)CC)C)Cc3c(cc(cc3)F)F)CC2)c2c(C(=O)C1)cccc2
• Canonical SMILES: CCC(=O)N(C(C1CCN(CC1)C(=O)C1CC(=O)c2c1cccc2)Cc1ccc(cc1F)F)C
• InChI: InChI=1S/C27H30F2N2O3/c1-3-26(33)30(2)24(14-18-8-9-19(28)15-23(18)29)17-10-12-31(13-11-17)27(34)22-16-25(32)21-7-5-4-6-20(21)22/h4-9,15,17,22,24H,3,10-14,16H2,1-2H3
• InChIKey: CNJKCQVMBIRQOJ-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-methylpropanamide
• IUPAC传统名: N-[2-(2,4-difluorophenyl)-1-[1-(3-oxo-1,2-dihydroindene-1-carbonyl)piperidin-4-yl]ethyl]-N-methylpropanamide
• 别名: N-(2-(2,4-difluorophenyl)-1-{1-[(3-oxo-2,3-dihydro-1H-inden-1-yl)carbonyl]-4-piperidinyl}ethyl)-N-methylpropanamide

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): 3.4728522
• LogD (pH = 7.4): 3.4728522
• Log P: 3.4728525
• 摩尔折射率: 126.219 cm^3
• 极化性: 47.906612 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: 4.31
• LOG S: -4.09
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5