4-(1,3-dihydroxypropan-2-yl)-1-(3-methoxyphenyl)-3-methylpiperazin-2-one

• ChemBase编号: 642782
• 分子式: C15H22N2O4
• 平均质量: 294.34618
• 单一同位素质量: 294.15795719
• SMILES: C1(=O)N(c2cc(OC)ccc2)CCN(C1C)C(CO)CO
• Canonical SMILES: OCC(N1CCN(C(=O)C1C)c1cccc(c1)OC)CO
• InChI: InChI=1S/C15H22N2O4/c1-11-15(20)17(7-6-16(11)13(9-18)10-19)12-4-3-5-14(8-12)21-2/h3-5,8,11,13,18-19H,6-7,9-10H2,1-2H3
• InChIKey: ZQUHHVRCHNDDJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.737068
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.61429304
• LogD (pH = 7.4): -0.12601791
• Log P: -0.11434818
• 摩尔折射率: 78.7088 cm^3
• 极化性: 30.835127 Å^3
• 极化表面积: 73.24 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: 5
• 质子供体: 2
• Log P: 2.18
• LOG S: -3.21
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 5