1-[1,3-dioxo-2-(pyridin-3-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-[1-(furan-2-yl)ethyl]-N-methylpiperidine-4-carboxamide

• ChemBase编号: 426692
• 分子式: C27H28N4O4
• 平均质量: 472.53562
• 单一同位素质量: 472.2110554
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N(C(c2occc2)C)C)CC1)Cc1cnccc1
• Canonical SMILES: O=C(N(C(c1ccco1)C)C)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cccnc1
• InChI: InChI=1S/C27H28N4O4/c1-18(23-9-5-15-35-23)29(2)25(32)20-10-13-30(14-11-20)22-8-3-7-21-24(22)27(34)31(26(21)33)17-19-6-4-12-28-16-19/h3-9,12,15-16,18,20H,10-11,13-14,17H2,1-2H3
• InChIKey: NHFJCDXLHQZFLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1,3-dioxo-2-(pyridin-3-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-[1-(furan-2-yl)ethyl]-N-methylpiperidine-4-carboxamide
• IUPAC传统名: 1-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-N-[1-(furan-2-yl)ethyl]-N-methylpiperidine-4-carboxamide
• 别名: 1-[1,3-dioxo-2-(3-pyridinylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-[1-(2-furyl)ethyl]-N-methyl-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3748808
• LogD (pH = 7.4): 2.4457555
• Log P: 2.4467585
• 摩尔折射率: 132.5156 cm^3
• 极化性: 49.33566 Å^3
• 极化表面积: 86.96 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: 5
• 质子供体: 0
• Log P: 2.58
• LOG S: -4.98
• 极化表面积: 86.96 Å^2
• 可自由旋转的化学键: 6