4-[3-(3-hydroxy-3-methylbutyl)benzoyl]-3-methyl-1-phenylpiperazin-2-one

• ChemBase编号: 648907
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: N1(C(=O)c2cc(CCC(O)(C)C)ccc2)C(C(=O)N(CC1)c1ccccc1)C
• Canonical SMILES: O=C1N(CCN(C1C)C(=O)c1cccc(c1)CCC(O)(C)C)c1ccccc1
• InChI: InChI=1S/C23H28N2O3/c1-17-21(26)25(20-10-5-4-6-11-20)15-14-24(17)22(27)19-9-7-8-18(16-19)12-13-23(2,3)28/h4-11,16-17,28H,12-15H2,1-3H3
• InChIKey: JRYZKVYPTUATCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3-hydroxy-3-methylbutyl)benzoyl]-3-methyl-1-phenylpiperazin-2-one
• IUPAC传统名: 4-[3-(3-hydroxy-3-methylbutyl)benzoyl]-3-methyl-1-phenylpiperazin-2-one
• 别名: 4-[3-(3-hydroxy-3-methylbutyl)benzoyl]-3-methyl-1-phenyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.043754
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1078606
• LogD (pH = 7.4): 3.1078606
• Log P: 3.1078606
• 摩尔折射率: 110.1614 cm^3
• 极化性: 42.177105 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: 2.01
• LOG S: -3.69
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5