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

• ChemBase编号: 500312
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: C(C1N(Cc2ccc(c3ccccc3)cc2)CCNC1=O)C(=O)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)CC1N(CCNC1=O)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H27N3O2/c27-22(25-13-4-5-14-25)16-21-23(28)24-12-15-26(21)17-18-8-10-20(11-9-18)19-6-2-1-3-7-19/h1-3,6-11,21H,4-5,12-17H2,(H,24,28)
• InChIKey: YMWBQMJVMGZJNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.312611
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0904807
• LogD (pH = 7.4): 2.1887677
• Log P: 2.258219
• 摩尔折射率: 110.2573 cm^3
• 极化性: 44.038475 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: 3.49
• LOG S: -2.34
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5