5-{3-[3-(3-methoxyphenoxymethyl)piperidin-1-yl]-3-oxopropyl}-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one

• ChemBase编号: 481853
• 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)Cc2ccc(cc2)OC)CC(COc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1ccc(cc1)CC1(CCC(=O)N1)CCC(=O)N1CCCC(C1)COc1cccc(c1)OC
• InChI: InChI=1S/C28H36N2O5/c1-33-23-10-8-21(9-11-23)18-28(14-12-26(31)29-28)15-13-27(32)30-16-4-5-22(19-30)20-35-25-7-3-6-24(17-25)34-2/h3,6-11,17,22H,4-5,12-16,18-20H2,1-2H3,(H,29,31)
• InChIKey: LHYUGGOGPNQCIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[3-(3-methoxyphenoxymethyl)piperidin-1-yl]-3-oxopropyl}-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
• IUPAC传统名: 5-{3-[3-(3-methoxyphenoxymethyl)piperidin-1-yl]-3-oxopropyl}-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
• 别名: 5-(4-methoxybenzyl)-5-(3-{3-[(3-methoxyphenoxy)methyl]-1-piperidinyl}-3-oxopropyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.163849
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.900153
• LogD (pH = 7.4): 2.9001536
• Log P: 2.9001536
• 摩尔折射率: 133.9697 cm^3
• 极化性: 52.378937 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: 3.21
• LOG S: -3.6
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 8