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

• ChemBase编号: 553453
• 分子式: C28H33N3O4
• 平均质量: 475.57932
• 单一同位素质量: 475.24710655
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)NC2CCCC2)CC1)CCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CCN1C(=O)c2c(C1=O)c(ccc2)N1CCC(CC1)C(=O)NC1CCCC1
• InChI: InChI=1S/C28H33N3O4/c1-35-22-9-4-6-19(18-22)12-17-31-27(33)23-10-5-11-24(25(23)28(31)34)30-15-13-20(14-16-30)26(32)29-21-7-2-3-8-21/h4-6,9-11,18,20-21H,2-3,7-8,12-17H2,1H3,(H,29,32)
• InChIKey: DPXGFMIFPNQNAM-UHFFFAOYSA-N

名称和登记号

名称

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

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.146374
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.725029
• LogD (pH = 7.4): 3.7251503
• Log P: 3.725152
• 摩尔折射率: 135.9849 cm^3
• 极化性: 51.077766 Å^3
• 极化表面积: 78.95 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 4.27
• LOG S: -6.87
• 极化表面积: 78.95 Å^2