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

• ChemBase编号: 527711
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: N1(C(=O)c2ccc(cc2)CCC(O)(C)C)C(C(=O)NCC1)CCO
• Canonical SMILES: OCCC1C(=O)NCCN1C(=O)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C18H26N2O4/c1-18(2,24)9-7-13-3-5-14(6-4-13)17(23)20-11-10-19-16(22)15(20)8-12-21/h3-6,15,21,24H,7-12H2,1-2H3,(H,19,22)
• InChIKey: GFIPLUMYIDYWPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.8479185
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.2392758
• LogD (pH = 7.4): 0.23927572
• Log P: 0.23927587
• 摩尔折射率: 91.8962 cm^3
• 极化性: 35.086662 Å^3
• 极化表面积: 89.87 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: 4
• 质子供体: 3
• Log P: -1.71
• LOG S: -1.49
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 6