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

• ChemBase编号: 405238
• 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)Cc2ccc(cc2)C)CCC(CC1)Oc1ccc(F)cc1
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CCC(CC1)Oc1ccc(cc1)F)Cc1ccc(cc1)C
• InChI: InChI=1S/C26H31FN2O3/c1-19-2-4-20(5-3-19)18-26(14-10-24(30)28-26)15-11-25(31)29-16-12-23(13-17-29)32-22-8-6-21(27)7-9-22/h2-9,23H,10-18H2,1H3,(H,28,30)
• InChIKey: FXNWEPYYKQKSME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.360049
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3694615
• LogD (pH = 7.4): 3.369462
• Log P: 3.369462
• 摩尔折射率: 121.5817 cm^3
• 极化性: 46.92242 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: 3.36
• LOG S: -4.37
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7