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

• ChemBase编号: 317319
• 分子式: C28H36N2O4
• 平均质量: 464.59644
• 单一同位素质量: 464.26750764
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2cc(OC)ccc2)CC(COc2cc(ccc2)C)CCC1
• Canonical SMILES: COc1cccc(c1)CC1(CCC(=O)N2CCCC(C2)COc2cccc(c2)C)CCC(=O)N1
• InChI: InChI=1S/C28H36N2O4/c1-21-6-3-10-25(16-21)34-20-23-8-5-15-30(19-23)27(32)12-14-28(13-11-26(31)29-28)18-22-7-4-9-24(17-22)33-2/h3-4,6-7,9-10,16-17,23H,5,8,11-15,18-20H2,1-2H3,(H,29,31)
• InChIKey: JLFVCNOBGFDYTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.173879
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5712457
• LogD (pH = 7.4): 3.5712464
• Log P: 3.5712464
• 摩尔折射率: 132.5477 cm^3
• 极化性: 51.62177 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 3.62
• LOG S: -4.38
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8