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

• ChemBase编号: 395091
• 分子式: C23H29FN2O2
• 平均质量: 384.4869632
• 单一同位素质量: 384.2213064
• SMILES: N1(C(=O)CN(Cc2ccc(CCC(O)(C)C)cc2)CC1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1CCN(CC1=O)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C23H29FN2O2/c1-23(2,28)12-11-18-3-5-19(6-4-18)15-25-13-14-26(22(27)17-25)16-20-7-9-21(24)10-8-20/h3-10,28H,11-17H2,1-2H3
• InChIKey: NMTIYLCGTVFPFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4785886
• LogD (pH = 7.4): 3.354019
• Log P: 3.3917174
• 摩尔折射率: 110.3898 cm^3
• 极化性: 42.37004 Å^3
• 极化表面积: 43.78 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: 2.99
• LOG S: -4.56
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7