4-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-1-phenylpiperazin-2-one

• ChemBase编号: 372399
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: N1(C(=O)CN(CC1)Cc1ccc(CCC(O)(C)C)cc1)c1ccccc1
• Canonical SMILES: O=C1CN(CCN1c1ccccc1)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C22H28N2O2/c1-22(2,26)13-12-18-8-10-19(11-9-18)16-23-14-15-24(21(25)17-23)20-6-4-3-5-7-20/h3-11,26H,12-17H2,1-2H3
• InChIKey: VOIOLSQLPAMGGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.382044
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3982198
• LogD (pH = 7.4): 3.1555095
• Log P: 3.1825006
• 摩尔折射率: 105.3384 cm^3
• 极化性: 40.885654 Å^3

Provided by Chembridge

• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.32