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

• ChemBase编号: 742940
• 分子式: C21H29FN2O4
• 平均质量: 392.4643632
• 单一同位素质量: 392.21113564
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2c(cc(cc2)OC)F)C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1C(=O)CCC1(CCC(=O)N1)Cc1ccc(cc1F)OC
• InChI: InChI=1S/C21H29FN2O4/c1-28-17-6-5-15(18(22)12-17)13-21(9-7-19(26)23-21)10-8-20(27)24-11-3-2-4-16(24)14-25/h5-6,12,16,25H,2-4,7-11,13-14H2,1H3,(H,23,26)
• InChIKey: GSXVYMBHXZIVLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.582418
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2661887
• LogD (pH = 7.4): 1.2661892
• Log P: 1.2661895
• 摩尔折射率: 103.124 cm^3
• 极化性: 39.925735 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: 1.78
• LOG S: -2.03
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6