N-[2-(4-fluorophenyl)-1-[1-(3-oxo-2,3-dihydro-1H-indene-1-carbonyl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide

• ChemBase编号: 841099
• 分子式: C27H31FN2O4
• 平均质量: 466.5444432
• 单一同位素质量: 466.2267857
• SMILES: C1(C(=O)N2CCC(C(N(C(=O)COC)C)Cc3ccc(F)cc3)CC2)c2c(C(=O)C1)cccc2
• Canonical SMILES: COCC(=O)N(C(C1CCN(CC1)C(=O)C1CC(=O)c2c1cccc2)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C27H31FN2O4/c1-29(26(32)17-34-2)24(15-18-7-9-20(28)10-8-18)19-11-13-30(14-12-19)27(33)23-16-25(31)22-6-4-3-5-21(22)23/h3-10,19,23-24H,11-17H2,1-2H3
• InChIKey: DQMZISZJCSJXQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.347391
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.455493
• LogD (pH = 7.4): 2.455493
• Log P: 2.455493
• 摩尔折射率: 127.8291 cm^3
• 极化性: 48.921104 Å^3
• 极化表面积: 66.92 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: 0
• Log P: 3.83
• LOG S: -3.23
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6