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

• ChemBase编号: 680521
• 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)cccc2N1CC(C(=O)NC2CCCC2)CCC1)CCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CCN1C(=O)c2c(C1=O)cccc2N1CCCC(C1)C(=O)NC1CCCC1
• InChI: InChI=1S/C28H33N3O4/c1-35-22-11-4-7-19(17-22)14-16-31-27(33)23-12-5-13-24(25(23)28(31)34)30-15-6-8-20(18-30)26(32)29-21-9-2-3-10-21/h4-5,7,11-13,17,20-21H,2-3,6,8-10,14-16,18H2,1H3,(H,29,32)
• InChIKey: RXIVMBGVNOMXKG-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-3-carboxamide
• IUPAC传统名: N-cyclopentyl-1-{2-[2-(3-methoxyphenyl)ethyl]-1,3-dioxoisoindol-4-yl}piperidine-3-carboxamide
• 别名: N-cyclopentyl-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: 15.1826515
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.88102
• LogD (pH = 7.4): 3.881059
• Log P: 3.8810594
• 摩尔折射率: 135.8309 cm^3
• 极化性: 51.07774 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: 5.15
• LOG S: -6.67
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6