N-(1-{1-[2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)acetyl]piperidin-4-yl}-2-(4-fluorophenyl)ethyl)-2-methoxy-N-methylacetamide

• ChemBase编号: 517169
• 分子式: C27H30FN3O5
• 平均质量: 495.5426032
• 单一同位素质量: 495.2169493
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CC(=O)N1CCC(C(N(C(=O)COC)C)Cc2ccc(F)cc2)CC1
• Canonical SMILES: COCC(=O)N(C(C1CCN(CC1)C(=O)CN1C(=O)c2c(C1=O)cccc2)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C27H30FN3O5/c1-29(25(33)17-36-2)23(15-18-7-9-20(28)10-8-18)19-11-13-30(14-12-19)24(32)16-31-26(34)21-5-3-4-6-22(21)27(31)35/h3-10,19,23H,11-17H2,1-2H3
• InChIKey: NEYDWCNANCSWEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)acetyl]piperidin-4-yl}-2-(4-fluorophenyl)ethyl)-2-methoxy-N-methylacetamide
• IUPAC传统名: N-(1-{1-[2-(1,3-dioxoisoindol-2-yl)acetyl]piperidin-4-yl}-2-(4-fluorophenyl)ethyl)-2-methoxy-N-methylacetamide
• 别名: N-[1-{1-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetyl]-4-piperidinyl}-2-(4-fluorophenyl)ethyl]-2-methoxy-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.157014
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7912749
• LogD (pH = 7.4): 1.7912749
• Log P: 1.7912749
• 摩尔折射率: 132.1596 cm^3
• 极化性: 49.78115 Å^3
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.46
• LOG S: -2.65
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 7