1-cyclopentyl-3-(3-methoxyphenyl)-3-[2-(4-methoxypiperidin-1-yl)-2-oxoethyl]pyrrolidine-2,5-dione

• ChemBase编号: 364319
• 分子式: C24H32N2O5
• 平均质量: 428.52128
• 单一同位素质量: 428.23112213
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1CCC(CC1)OC)c1cc(OC)ccc1
• Canonical SMILES: COC1CCN(CC1)C(=O)CC1(CC(=O)N(C1=O)C1CCCC1)c1cccc(c1)OC
• InChI: InChI=1S/C24H32N2O5/c1-30-19-10-12-25(13-11-19)21(27)15-24(17-6-5-9-20(14-17)31-2)16-22(28)26(23(24)29)18-7-3-4-8-18/h5-6,9,14,18-19H,3-4,7-8,10-13,15-16H2,1-2H3
• InChIKey: QRWDQXPFUVSEFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-3-(3-methoxyphenyl)-3-[2-(4-methoxypiperidin-1-yl)-2-oxoethyl]pyrrolidine-2,5-dione
• IUPAC传统名: 1-cyclopentyl-3-(3-methoxyphenyl)-3-[2-(4-methoxypiperidin-1-yl)-2-oxoethyl]pyrrolidine-2,5-dione
• 别名: 1-cyclopentyl-3-(3-methoxyphenyl)-3-[2-(4-methoxy-1-piperidinyl)-2-oxoethyl]-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.57511
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.385962
• LogD (pH = 7.4): 1.3859621
• Log P: 1.3859621
• 摩尔折射率: 115.5825 cm^3
• 极化性: 45.17419 Å^3
• 极化表面积: 76.15 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: 0
• Log P: 1.16
• LOG S: -4.97
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 4