5-[(2-fluoro-4-methoxyphenyl)methyl]-5-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]pyrrolidin-2-one

• ChemBase编号: 317262
• 分子式: C21H29FN2O3
• 平均质量: 376.4649632
• 单一同位素质量: 376.21622102
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2c(cc(cc2)OC)F)C(C)CCCC1
• Canonical SMILES: COc1ccc(c(c1)F)CC1(CCC(=O)N2CCCCC2C)CCC(=O)N1
• InChI: InChI=1S/C21H29FN2O3/c1-15-5-3-4-12-24(15)20(26)9-11-21(10-8-19(25)23-21)14-16-6-7-17(27-2)13-18(16)22/h6-7,13,15H,3-5,8-12,14H2,1-2H3,(H,23,25)
• InChIKey: SJVUQACEYRGBLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.666595
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3130987
• LogD (pH = 7.4): 2.3130991
• Log P: 2.3130994
• 摩尔折射率: 101.5803 cm^3
• 极化性: 39.271397 Å^3
• 极化表面积: 58.64 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: 2.56
• LOG S: -2.85
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5