3-[2-oxo-2-(piperidin-1-yl)ethyl]-4-[(4-phenylphenyl)methyl]piperazin-2-one

• ChemBase编号: 752222
• 分子式: C24H29N3O2
• 平均质量: 391.50596
• 单一同位素质量: 391.22597718
• SMILES: C(C1N(Cc2ccc(c3ccccc3)cc2)CCNC1=O)C(=O)N1CCCCC1
• Canonical SMILES: O=C(N1CCCCC1)CC1N(CCNC1=O)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C24H29N3O2/c28-23(26-14-5-2-6-15-26)17-22-24(29)25-13-16-27(22)18-19-9-11-21(12-10-19)20-7-3-1-4-8-20/h1,3-4,7-12,22H,2,5-6,13-18H2,(H,25,29)
• InChIKey: HRLFAYHEBFLEHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-oxo-2-(piperidin-1-yl)ethyl]-4-[(4-phenylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 3-[2-oxo-2-(piperidin-1-yl)ethyl]-4-[(4-phenylphenyl)methyl]piperazin-2-one
• 别名: 4-(4-biphenylylmethyl)-3-[2-oxo-2-(1-piperidinyl)ethyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.350015
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5350493
• LogD (pH = 7.4): 2.6333373
• Log P: 2.7027876
• 摩尔折射率: 114.8583 cm^3
• 极化性: 45.884098 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: 4.05
• LOG S: -2.76
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5