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

• ChemBase编号: 579591
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: N1(C(C(=O)NCC1)C)Cc1ccc(CCC(O)(C)C)cc1
• Canonical SMILES: CC1N(CCNC1=O)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C17H26N2O2/c1-13-16(20)18-10-11-19(13)12-15-6-4-14(5-7-15)8-9-17(2,3)21/h4-7,13,21H,8-12H2,1-3H3,(H,18,20)
• InChIKey: RLMMRFIYIHIQSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.354145
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6455312
• LogD (pH = 7.4): 1.7906926
• Log P: 1.8696305
• 摩尔折射率: 85.158 cm^3
• 极化性: 33.129993 Å^3
• 极化表面积: 52.57 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: 2
• Log P: 0.63
• LOG S: -1.86
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5