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

• ChemBase编号: 337141
• 分子式: C26H31FN2O2
• 平均质量: 422.5349432
• 单一同位素质量: 422.23695646
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2ccc(F)cc2)CC(c2c(C)cccc2)CCC1
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CCCC(C1)c1ccccc1C)Cc1ccc(cc1)F
• InChI: InChI=1S/C26H31FN2O2/c1-19-5-2-3-7-23(19)21-6-4-16-29(18-21)25(31)13-15-26(14-12-24(30)28-26)17-20-8-10-22(27)11-9-20/h2-3,5,7-11,21H,4,6,12-18H2,1H3,(H,28,30)
• InChIKey: SXTFGBHGMJTWHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.694493
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.0663934
• LogD (pH = 7.4): 4.066394
• Log P: 4.066394
• 摩尔折射率: 120.3061 cm^3
• 极化性: 46.23451 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.99
• LOG S: -4.74
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6