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

• ChemBase编号: 784447
• 分子式: C26H29N3O4
• 平均质量: 447.52616
• 单一同位素质量: 447.21580642
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NC2CC2)CCC1)CCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CCN1C(=O)c2c(C1=O)c(ccc2)N1CCCC(C1)C(=O)NC1CC1
• InChI: InChI=1S/C26H29N3O4/c1-33-20-7-2-5-17(15-20)12-14-29-25(31)21-8-3-9-22(23(21)26(29)32)28-13-4-6-18(16-28)24(30)27-19-10-11-19/h2-3,5,7-9,15,18-19H,4,6,10-14,16H2,1H3,(H,27,30)
• InChIKey: FVTDSFIJOPHQJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.066786
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.991883
• LogD (pH = 7.4): 2.9919217
• Log P: 2.9919221
• 摩尔折射率: 126.6289 cm^3
• 极化性: 47.40121 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.03
• LOG S: -5.74
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6