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

• ChemBase编号: 329586
• 分子式: C26H34N2O4
• 平均质量: 438.55916
• 单一同位素质量: 438.25185758
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2c3c(c(cc2)OC)cccc3)CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)C(=O)CCC1(CCC(=O)N1)Cc1ccc(c2c1cccc2)OC
• InChI: InChI=1S/C26H34N2O4/c1-31-18-19-6-5-15-28(17-19)25(30)12-14-26(13-11-24(29)27-26)16-20-9-10-23(32-2)22-8-4-3-7-21(20)22/h3-4,7-10,19H,5-6,11-18H2,1-2H3,(H,27,29)
• InChIKey: WXENZEUBKOWULG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[3-(methoxymethyl)piperidin-1-yl]-3-oxopropyl}-5-[(4-methoxynaphthalen-1-yl)methyl]pyrrolidin-2-one
• IUPAC传统名: 5-{3-[3-(methoxymethyl)piperidin-1-yl]-3-oxopropyl}-5-[(4-methoxynaphthalen-1-yl)methyl]pyrrolidin-2-one
• 别名: 5-{3-[3-(methoxymethyl)-1-piperidinyl]-3-oxopropyl}-5-[(4-methoxy-1-naphthyl)methyl]-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.324262
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3562758
• LogD (pH = 7.4): 2.3562765
• Log P: 2.3562768
• 摩尔折射率: 124.448 cm^3
• 极化性: 49.624733 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.05
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6