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

• ChemBase编号: 356742
• 分子式: C25H32N2O4
• 平均质量: 424.53258
• 单一同位素质量: 424.23620751
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2c3c(c(cc2)OC)cccc3)C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1C(=O)CCC1(CCC(=O)N1)Cc1ccc(c2c1cccc2)OC
• InChI: InChI=1S/C25H32N2O4/c1-31-22-10-9-18(20-7-2-3-8-21(20)22)16-25(13-11-23(29)26-25)14-12-24(30)27-15-5-4-6-19(27)17-28/h2-3,7-10,19,28H,4-6,11-17H2,1H3,(H,26,29)
• InChIKey: OABCRGUFRWTNAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.321141
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1129634
• LogD (pH = 7.4): 2.1129642
• Log P: 2.1129642
• 摩尔折射率: 119.3578 cm^3
• 极化性: 47.70846 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.67
• LOG S: -2.7
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6