5-butyl-4-(3-hydroxypropanoyl)-1-(3-phenylphenyl)piperazin-2-one

• ChemBase编号: 776767
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: N1(C(=O)CN(C(=O)CCO)C(C1)CCCC)c1cc(c2ccccc2)ccc1
• Canonical SMILES: CCCCC1CN(C(=O)CN1C(=O)CCO)c1cccc(c1)c1ccccc1
• InChI: InChI=1S/C23H28N2O3/c1-2-3-11-21-16-24(23(28)17-25(21)22(27)13-14-26)20-12-7-10-19(15-20)18-8-5-4-6-9-18/h4-10,12,15,21,26H,2-3,11,13-14,16-17H2,1H3
• InChIKey: FGNCITYITUIPCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-butyl-4-(3-hydroxypropanoyl)-1-(3-phenylphenyl)piperazin-2-one
• IUPAC传统名: 5-butyl-4-(3-hydroxypropanoyl)-1-(3-phenylphenyl)piperazin-2-one
• 别名: 1-(3-biphenylyl)-5-butyl-4-(3-hydroxypropanoyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.165593
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.917115
• LogD (pH = 7.4): 2.917115
• Log P: 2.917115
• 摩尔折射率: 109.4507 cm^3
• 极化性: 43.836575 Å^3
• 极化表面积: 60.85 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: 3.67
• LOG S: -5.11
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 7