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

• ChemBase编号: 683766
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: N1(C(C(=O)NCC1)C(C)C)Cc1ccc(CCC(O)(C)C)cc1
• Canonical SMILES: CC(C1C(=O)NCCN1Cc1ccc(cc1)CCC(O)(C)C)C
• InChI: InChI=1S/C19H30N2O2/c1-14(2)17-18(22)20-11-12-21(17)13-16-7-5-15(6-8-16)9-10-19(3,4)23/h5-8,14,17,23H,9-13H2,1-4H3,(H,20,22)
• InChIKey: GOTBDQJJUUNERQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.432566
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9615235
• LogD (pH = 7.4): 2.5045366
• Log P: 2.7571256
• 摩尔折射率: 94.1536 cm^3
• 极化性: 36.816666 Å^3
• 极化表面积: 52.57 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: 2
• Log P: 1.51
• LOG S: -2.81
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6