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

• ChemBase编号: 359558
• 分子式: C20H26F2N2O3
• 平均质量: 380.4288464
• 单一同位素质量: 380.19114914
• SMILES: N1(C(=O)CCN2C(=O)CCC2)CC(Cc2c(cc(cc2)F)F)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)CCN1CCCC1=O)Cc1ccc(cc1F)F
• InChI: InChI=1S/C20H26F2N2O3/c21-16-5-4-15(17(22)11-16)12-20(14-25)7-2-9-24(13-20)19(27)6-10-23-8-1-3-18(23)26/h4-5,11,25H,1-3,6-10,12-14H2
• InChIKey: JICNAOGNUOROOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.05949
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1758171
• LogD (pH = 7.4): 1.1758175
• Log P: 1.1758175
• 摩尔折射率: 97.4694 cm^3
• 极化性: 37.12068 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.46
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6