4-[(2-ethoxyphenyl)methyl]-3-{2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}piperazin-2-one

• ChemBase编号: 333512
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: C(C1N(Cc2c(OCC)cccc2)CCNC1=O)C(=O)N1CCC(CC1)CO
• Canonical SMILES: CCOc1ccccc1CN1CCNC(=O)C1CC(=O)N1CCC(CC1)CO
• InChI: InChI=1S/C21H31N3O4/c1-2-28-19-6-4-3-5-17(19)14-24-12-9-22-21(27)18(24)13-20(26)23-10-7-16(15-25)8-11-23/h3-6,16,18,25H,2,7-15H2,1H3,(H,22,27)
• InChIKey: LOZICUAFSAMRIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-ethoxyphenyl)methyl]-3-{2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}piperazin-2-one
• IUPAC传统名: 4-[(2-ethoxyphenyl)methyl]-3-{2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}piperazin-2-one
• 别名: 4-(2-ethoxybenzyl)-3-{2-[4-(hydroxymethyl)-1-piperidinyl]-2-oxoethyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.093279
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.420191
• LogD (pH = 7.4): 0.16682073
• Log P: 0.18299328
• 摩尔折射率: 107.3342 cm^3
• 极化性: 41.745537 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.14
• LOG S: -0.29
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 5