2-cyclopentyl-4-{4-[2-(2-methoxyphenyl)acetyl]piperazin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 842327
• 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)cccc2N1CCN(C(=O)Cc2c(OC)cccc2)CC1)C1CCCC1
• Canonical SMILES: COc1ccccc1CC(=O)N1CCN(CC1)c1cccc2c1C(=O)N(C2=O)C1CCCC1
• InChI: InChI=1S/C26H29N3O4/c1-33-22-12-5-2-7-18(22)17-23(30)28-15-13-27(14-16-28)21-11-6-10-20-24(21)26(32)29(25(20)31)19-8-3-4-9-19/h2,5-7,10-12,19H,3-4,8-9,13-17H2,1H3
• InChIKey: UYGWWRPTPKBENV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-4-{4-[2-(2-methoxyphenyl)acetyl]piperazin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-cyclopentyl-4-{4-[2-(2-methoxyphenyl)acetyl]piperazin-1-yl}isoindole-1,3-dione
• 别名: 2-cyclopentyl-4-{4-[(2-methoxyphenyl)acetyl]-1-piperazinyl}-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1305263
• LogD (pH = 7.4): 3.1305273
• Log P: 3.1305273
• 摩尔折射率: 126.5597 cm^3
• 极化性: 47.40018 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.87
• LOG S: -5.36
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 4