3-butyl-4-[3-(4-hydroxyphenyl)benzoyl]-1-methylpiperazin-2-one

• ChemBase编号: 317162
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: N1(C(=O)c2cc(c3ccc(cc3)O)ccc2)C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CCCCC1C(=O)N(C)CCN1C(=O)c1cccc(c1)c1ccc(cc1)O
• InChI: InChI=1S/C22H26N2O3/c1-3-4-8-20-22(27)23(2)13-14-24(20)21(26)18-7-5-6-17(15-18)16-9-11-19(25)12-10-16/h5-7,9-12,15,20,25H,3-4,8,13-14H2,1-2H3
• InChIKey: XXWMQZJIJSFGEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-4-[3-(4-hydroxyphenyl)benzoyl]-1-methylpiperazin-2-one
• IUPAC传统名: 3-butyl-4-[3-(4-hydroxyphenyl)benzoyl]-1-methylpiperazin-2-one
• 别名: 3-butyl-4-[(4'-hydroxy-3-biphenylyl)carbonyl]-1-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 9.8616705
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5421712
• LogD (pH = 7.4): 3.5407014
• Log P: 3.54219
• 摩尔折射率: 105.998 cm^3
• 极化性: 41.76537 Å^3
• 极化表面积: 60.85 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: 2.44
• LOG S: -3.38
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5