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

• ChemBase编号: 452995
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: N1(C(=O)C)CCN(Cc2ccc(CCC(O)(C)C)cc2)CC1
• Canonical SMILES: CC(=O)N1CCN(CC1)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C18H28N2O2/c1-15(21)20-12-10-19(11-13-20)14-17-6-4-16(5-7-17)8-9-18(2,3)22/h4-7,22H,8-14H2,1-3H3
• InChIKey: DDHJUJDFVBQHEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}piperazin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}piperazin-1-yl)ethanone
• 别名: 4-{4-[(4-acetyl-1-piperazinyl)methyl]phenyl}-2-methyl-2-butanol

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): 0.0061359997
• LogD (pH = 7.4): 1.4609529
• Log P: 1.6516883
• 摩尔折射率: 90.1509 cm^3
• 极化性: 34.973156 Å^3
• 极化表面积: 43.78 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: 1.51
• LOG S: -2.71
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5