1-cyclopentyl-3-{2-[4-(4-hydroxyphenyl)piperazin-1-yl]-2-oxoethyl}-3-(3-methoxyphenyl)pyrrolidine-2,5-dione

• ChemBase编号: 394218
• 分子式: C28H33N3O5
• 平均质量: 491.57872
• 单一同位素质量: 491.24202117
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1CCN(c2ccc(cc2)O)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1(CC(=O)N2CCN(CC2)c2ccc(cc2)O)CC(=O)N(C1=O)C1CCCC1
• InChI: InChI=1S/C28H33N3O5/c1-36-24-8-4-5-20(17-24)28(19-26(34)31(27(28)35)22-6-2-3-7-22)18-25(33)30-15-13-29(14-16-30)21-9-11-23(32)12-10-21/h4-5,8-12,17,22,32H,2-3,6-7,13-16,18-19H2,1H3
• InChIKey: MWGVTDDOUPRPQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-3-{2-[4-(4-hydroxyphenyl)piperazin-1-yl]-2-oxoethyl}-3-(3-methoxyphenyl)pyrrolidine-2,5-dione
• IUPAC传统名: 1-cyclopentyl-3-{2-[4-(4-hydroxyphenyl)piperazin-1-yl]-2-oxoethyl}-3-(3-methoxyphenyl)pyrrolidine-2,5-dione
• 别名: 1-cyclopentyl-3-{2-[4-(4-hydroxyphenyl)-1-piperazinyl]-2-oxoethyl}-3-(3-methoxyphenyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 10.298346
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8297193
• LogD (pH = 7.4): 2.8584914
• Log P: 2.8594506
• 摩尔折射率: 135.6365 cm^3
• 极化性: 52.12641 Å^3
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.15
• LOG S: -6.3
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 5