4-[3-(3-hydroxy-3-methylbutyl)benzoyl]-3-(propan-2-yl)piperazin-2-one

• ChemBase编号: 639582
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C(=O)c2cc(CCC(O)(C)C)ccc2)C(C(=O)NCC1)C(C)C
• Canonical SMILES: CC(C1C(=O)NCCN1C(=O)c1cccc(c1)CCC(O)(C)C)C
• InChI: InChI=1S/C19H28N2O3/c1-13(2)16-17(22)20-10-11-21(16)18(23)15-7-5-6-14(12-15)8-9-19(3,4)24/h5-7,12-13,16,24H,8-11H2,1-4H3,(H,20,22)
• InChIKey: ZRNQYWVRFHFEOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079389
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1137211
• LogD (pH = 7.4): 2.1137211
• Log P: 2.1137214
• 摩尔折射率: 94.4827 cm^3
• 极化性: 36.28349 Å^3
• 极化表面积: 69.64 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: 0.04
• LOG S: -2.97
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5