1-{2-[2-(3-methoxyphenyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-N-(2-methylpropyl)piperidine-4-carboxamide

• ChemBase编号: 524085
• 分子式: C27H33N3O4
• 平均质量: 463.56862
• 单一同位素质量: 463.24710655
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)NCC(C)C)CC1)CCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CCN1C(=O)c2c(C1=O)c(ccc2)N1CCC(CC1)C(=O)NCC(C)C
• InChI: InChI=1S/C27H33N3O4/c1-18(2)17-28-25(31)20-11-13-29(14-12-20)23-9-5-8-22-24(23)27(33)30(26(22)32)15-10-19-6-4-7-21(16-19)34-3/h4-9,16,18,20H,10-15,17H2,1-3H3,(H,28,31)
• InChIKey: DVARURUBLNJLMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(3-methoxyphenyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-N-(2-methylpropyl)piperidine-4-carboxamide
• IUPAC传统名: 1-{2-[2-(3-methoxyphenyl)ethyl]-1,3-dioxoisoindol-4-yl}-N-(2-methylpropyl)piperidine-4-carboxamide
• 别名: N-isobutyl-1-{2-[2-(3-methoxyphenyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-4-piperidinecarboxamide

理论计算性质

JChem

• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.288486
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6146305
• LogD (pH = 7.4): 3.6147518
• Log P: 3.6147532
• 摩尔折射率: 133.3159 cm^3
• 极化性: 49.963276 Å^3

Provided by Chembridge

• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 4.25
• LOG S: -6.45