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

• ChemBase编号: 627328
• 分子式: C24H27N3O4
• 平均质量: 421.48888
• 单一同位素质量: 421.20015636
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)NCC)CC1)Cc1ccc(cc1)OC
• Canonical SMILES: CCNC(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1ccc(cc1)OC
• InChI: InChI=1S/C24H27N3O4/c1-3-25-22(28)17-11-13-26(14-12-17)20-6-4-5-19-21(20)24(30)27(23(19)29)15-16-7-9-18(31-2)10-8-16/h4-10,17H,3,11-15H2,1-2H3,(H,25,28)
• InChIKey: MHCCUWNCKLRDRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.180211
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.438476
• LogD (pH = 7.4): 2.4385953
• Log P: 2.438597
• 摩尔折射率: 119.5653 cm^3
• 极化性: 44.44657 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 2.99
• LOG S: -5.23
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4