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

• ChemBase编号: 358217
• 分子式: C26H31ClN2O2
• 平均质量: 438.98954
• 单一同位素质量: 438.20740592
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2ccc(Cl)cc2)CC(c2cc(ccc2)C)CCC1
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CCCC(C1)c1cccc(c1)C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C26H31ClN2O2/c1-19-4-2-5-21(16-19)22-6-3-15-29(18-22)25(31)12-14-26(13-11-24(30)28-26)17-20-7-9-23(27)10-8-20/h2,4-5,7-10,16,22H,3,6,11-15,17-18H2,1H3,(H,28,30)
• InChIKey: YGTNNDKUERAMFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.743843
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.527736
• LogD (pH = 7.4): 4.527736
• Log P: 4.5277367
• 摩尔折射率: 124.8945 cm^3
• 极化性: 48.44463 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: 4.61
• LOG S: -5.29
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6