3-(2-{4-[hydroxy(phenyl)methyl]piperidin-1-yl}-2-oxoethyl)-1-(3-methoxypropyl)-3-(2-methylphenyl)pyrrolidine-2,5-dione

• ChemBase编号: 380460
• 分子式: C29H36N2O5
• 平均质量: 492.60654
• 单一同位素质量: 492.26242226
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(CC(=O)N1CCC(C(c2ccccc2)O)CC1)c1c(C)cccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)N1CCC(CC1)C(c1ccccc1)O)c1ccccc1C
• InChI: InChI=1S/C29H36N2O5/c1-21-9-6-7-12-24(21)29(20-26(33)31(28(29)35)15-8-18-36-2)19-25(32)30-16-13-23(14-17-30)27(34)22-10-4-3-5-11-22/h3-7,9-12,23,27,34H,8,13-20H2,1-2H3
• InChIKey: YOIJWILHSDHTHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{4-[hydroxy(phenyl)methyl]piperidin-1-yl}-2-oxoethyl)-1-(3-methoxypropyl)-3-(2-methylphenyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-{4-[hydroxy(phenyl)methyl]piperidin-1-yl}-2-oxoethyl)-1-(3-methoxypropyl)-3-(2-methylphenyl)pyrrolidine-2,5-dione
• 别名: 3-(2-{4-[hydroxy(phenyl)methyl]-1-piperidinyl}-2-oxoethyl)-1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 14.222524
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3170514
• LogD (pH = 7.4): 2.3170516
• Log P: 2.3170516
• 摩尔折射率: 138.0058 cm^3
• 极化性: 53.49385 Å^3
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.35
• LOG S: -5.71
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 8