5-[(3,4-dimethoxyphenyl)methyl]-5-{3-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]-3-oxopropyl}pyrrolidin-2-one

• ChemBase编号: 335432
• 分子式: C29H38N2O5
• 平均质量: 494.62242
• 单一同位素质量: 494.27807233
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2cc(c(cc2)OC)OC)CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: COc1cc(ccc1OC)CC1(CCC(=O)N2CCC(CC2)C(Cc2ccccc2)O)CCC(=O)N1
• InChI: InChI=1S/C29H38N2O5/c1-35-25-9-8-22(19-26(25)36-2)20-29(14-10-27(33)30-29)15-11-28(34)31-16-12-23(13-17-31)24(32)18-21-6-4-3-5-7-21/h3-9,19,23-24,32H,10-18,20H2,1-2H3,(H,30,33)
• InChIKey: GJFIVYMUDIBHEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3,4-dimethoxyphenyl)methyl]-5-{3-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]-3-oxopropyl}pyrrolidin-2-one
• IUPAC传统名: 5-[(3,4-dimethoxyphenyl)methyl]-5-{3-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]-3-oxopropyl}pyrrolidin-2-one
• 别名: 5-(3,4-dimethoxybenzyl)-5-{3-[4-(1-hydroxy-2-phenylethyl)-1-piperidinyl]-3-oxopropyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 13.965595
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5973463
• LogD (pH = 7.4): 2.5973468
• Log P: 2.5973468
• 摩尔折射率: 138.8464 cm^3
• 极化性: 54.08589 Å^3
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.91
• LOG S: -3.65
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 8