1-[1,3-dioxo-2-(quinolin-3-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-[2-(3-fluorophenyl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 743309
• 分子式: C32H29FN4O3
• 平均质量: 536.5960632
• 单一同位素质量: 536.22236903
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)NCCc2cc(F)ccc2)CC1)Cc1cc2c(nc1)cccc2
• Canonical SMILES: Fc1cccc(c1)CCNC(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cnc2c(c1)cccc2
• InChI: InChI=1S/C32H29FN4O3/c33-25-7-3-5-21(18-25)11-14-34-30(38)23-12-15-36(16-13-23)28-10-4-8-26-29(28)32(40)37(31(26)39)20-22-17-24-6-1-2-9-27(24)35-19-22/h1-10,17-19,23H,11-16,20H2,(H,34,38)
• InChIKey: RWFGFKDTYRMNJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1,3-dioxo-2-(quinolin-3-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-[2-(3-fluorophenyl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[1,3-dioxo-2-(quinolin-3-ylmethyl)isoindol-4-yl]-N-[2-(3-fluorophenyl)ethyl]piperidine-4-carboxamide
• 别名: 1-[1,3-dioxo-2-(3-quinolinylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-[2-(3-fluorophenyl)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.669226
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.5336885
• LogD (pH = 7.4): 4.552703
• Log P: 4.552951
• 摩尔折射率: 151.8588 cm^3
• 极化性: 57.766884 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.67
• LOG S: -8.34
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 7