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

• ChemBase编号: 652786
• 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)N(CC)CC)CC1)CCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CCN1C(=O)c2c(C1=O)cccc2N1CCC(CC1)C(=O)N(CC)CC
• InChI: InChI=1S/C27H33N3O4/c1-4-28(5-2)25(31)20-13-15-29(16-14-20)23-11-7-10-22-24(23)27(33)30(26(22)32)17-12-19-8-6-9-21(18-19)34-3/h6-11,18,20H,4-5,12-17H2,1-3H3
• InChIKey: YNEISMNIIGBAJU-UHFFFAOYSA-N

名称和登记号

名称

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

• LogD (pH = 7.4): 3.3077404
• Log P: 3.307742
• 摩尔折射率: 133.9656 cm^3
• 极化性: 49.963276 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.307619

Provided by Chembridge

• Log P: 4.13
• LOG S: -5.36
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0