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

• ChemBase编号: 830087
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: N1(C(=O)CN(CC1)Cc1ccc(CCC(O)(C)C)cc1)C1CCCC1
• Canonical SMILES: O=C1CN(CCN1C1CCCC1)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C21H32N2O2/c1-21(2,25)12-11-17-7-9-18(10-8-17)15-22-13-14-23(20(24)16-22)19-5-3-4-6-19/h7-10,19,25H,3-6,11-16H2,1-2H3
• InChIKey: SQIZDDZPUBVFTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}piperazin-2-one
• IUPAC传统名: 1-cyclopentyl-4-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}piperazin-2-one
• 别名: 1-cyclopentyl-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): 1.9639488
• LogD (pH = 7.4): 2.8413396
• Log P: 2.879244
• 摩尔折射率: 101.974 cm^3
• 极化性: 39.77171 Å^3
• 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.69
• LOG S: -4.01
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6