1-cyclopentyl-3-(3-methoxyphenyl)-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]pyrrolidine-2,5-dione

• ChemBase编号: 338815
• 分子式: C29H34N2O4
• 平均质量: 474.59126
• 单一同位素质量: 474.25185758
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1CCC(CC1)c1ccccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1(CC(=O)N2CCC(CC2)c2ccccc2)CC(=O)N(C1=O)C1CCCC1
• InChI: InChI=1S/C29H34N2O4/c1-35-25-13-7-10-23(18-25)29(20-27(33)31(28(29)34)24-11-5-6-12-24)19-26(32)30-16-14-22(15-17-30)21-8-3-2-4-9-21/h2-4,7-10,13,18,22,24H,5-6,11-12,14-17,19-20H2,1H3
• InChIKey: SHWVROSJHFMSSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-3-(3-methoxyphenyl)-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]pyrrolidine-2,5-dione
• IUPAC传统名: 1-cyclopentyl-3-(3-methoxyphenyl)-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]pyrrolidine-2,5-dione
• 别名: 1-cyclopentyl-3-(3-methoxyphenyl)-3-[2-oxo-2-(4-phenyl-1-piperidinyl)ethyl]-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.57511
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.695965
• LogD (pH = 7.4): 3.6959653
• Log P: 3.6959653
• 摩尔折射率: 133.8926 cm^3
• 极化性: 52.204746 Å^3
• 极化表面积: 66.92 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: 4
• 质子供体: 0
• Log P: 4.08
• LOG S: -6.77
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5