4-[(4-methylphenyl)methyl]-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]piperazin-2-one

• ChemBase编号: 574154
• 分子式: C25H31N3O2
• 平均质量: 405.53254
• 单一同位素质量: 405.24162725
• SMILES: C(C1N(Cc2ccc(cc2)C)CCNC1=O)C(=O)N1CCC(CC1)c1ccccc1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCC(CC1)c1ccccc1)Cc1ccc(cc1)C
• InChI: InChI=1S/C25H31N3O2/c1-19-7-9-20(10-8-19)18-28-16-13-26-25(30)23(28)17-24(29)27-14-11-22(12-15-27)21-5-3-2-4-6-21/h2-10,22-23H,11-18H2,1H3,(H,26,30)
• InChIKey: QCKILRIBGRPUDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methylphenyl)methyl]-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]piperazin-2-one
• IUPAC传统名: 4-[(4-methylphenyl)methyl]-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]piperazin-2-one
• 别名: 4-(4-methylbenzyl)-3-[2-oxo-2-(4-phenyl-1-piperidinyl)ethyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.285032
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9161394
• LogD (pH = 7.4): 2.934025
• Log P: 2.989807
• 摩尔折射率: 119.4069 cm^3
• 极化性: 46.275974 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.07
• LOG S: -3.41
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5