4-(1,3-dihydroxypropan-2-yl)-1-(3,5-dimethylphenyl)piperazin-2-one

• ChemBase编号: 840932
• 分子式: C15H22N2O3
• 平均质量: 278.34678
• 单一同位素质量: 278.16304257
• SMILES: N1(C(=O)CN(CC1)C(CO)CO)c1cc(cc(c1)C)C
• Canonical SMILES: OCC(N1CCN(C(=O)C1)c1cc(C)cc(c1)C)CO
• InChI: InChI=1S/C15H22N2O3/c1-11-5-12(2)7-13(6-11)17-4-3-16(8-15(17)20)14(9-18)10-19/h5-7,14,18-19H,3-4,8-10H2,1-2H3
• InChIKey: GFFGIJHQSMXZBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,3-dihydroxypropan-2-yl)-1-(3,5-dimethylphenyl)piperazin-2-one
• IUPAC传统名: 4-(1,3-dihydroxypropan-2-yl)-1-(3,5-dimethylphenyl)piperazin-2-one
• 别名: 1-(3,5-dimethylphenyl)-4-[2-hydroxy-1-(hydroxymethyl)ethyl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 14.736871
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.08290815
• LogD (pH = 7.4): 0.49262285
• Log P: 0.5014016
• 摩尔折射率: 77.8341 cm^3
• 极化性: 29.987173 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.65
• LOG S: -3.5
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 4