5-[(4-fluoro-3-methoxyphenyl)methyl]-5-[3-oxo-3-(3-phenylpiperidin-1-yl)propyl]pyrrolidin-2-one

• ChemBase编号: 407340
• 分子式: C26H31FN2O3
• 平均质量: 438.5343432
• 单一同位素质量: 438.23187108
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2cc(c(cc2)F)OC)CC(c2ccccc2)CCC1
• Canonical SMILES: COc1cc(ccc1F)CC1(CCC(=O)N2CCCC(C2)c2ccccc2)CCC(=O)N1
• InChI: InChI=1S/C26H31FN2O3/c1-32-23-16-19(9-10-22(23)27)17-26(13-11-24(30)28-26)14-12-25(31)29-15-5-8-21(18-29)20-6-3-2-4-7-20/h2-4,6-7,9-10,16,21H,5,8,11-15,17-18H2,1H3,(H,28,30)
• InChIKey: JVHWTLMTGUCQBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.631566
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3953006
• LogD (pH = 7.4): 3.3953009
• Log P: 3.395301
• 摩尔折射率: 121.7281 cm^3
• 极化性: 46.99625 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 3.4
• LOG S: -4.32
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6