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

• ChemBase编号: 364748
• 分子式: C28H36N2O5
• 平均质量: 480.59584
• 单一同位素质量: 480.26242226
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2cc(c(cc2)OC)OC)CC(OCc2ccccc2)CCC1
• Canonical SMILES: COc1cc(ccc1OC)CC1(CCC(=O)N2CCCC(C2)OCc2ccccc2)CCC(=O)N1
• InChI: InChI=1S/C28H36N2O5/c1-33-24-11-10-22(17-25(24)34-2)18-28(14-12-26(31)29-28)15-13-27(32)30-16-6-9-23(19-30)35-20-21-7-4-3-5-8-21/h3-5,7-8,10-11,17,23H,6,9,12-16,18-20H2,1-2H3,(H,29,31)
• InChIKey: SCMFVULJUDNZPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.076487
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8888466
• LogD (pH = 7.4): 2.888847
• Log P: 2.888847
• 摩尔折射率: 134.1336 cm^3
• 极化性: 52.390896 Å^3
• 极化表面积: 77.1 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: 1
• Log P: 3.22
• LOG S: -3.65
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 8