4-[(4-ethoxyphenyl)methyl]-3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]piperazin-2-one

• ChemBase编号: 383399
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: C(C1N(Cc2ccc(cc2)OCC)CCNC1=O)C(=O)N1CCC(CC1)O
• Canonical SMILES: CCOc1ccc(cc1)CN1CCNC(=O)C1CC(=O)N1CCC(CC1)O
• InChI: InChI=1S/C20H29N3O4/c1-2-27-17-5-3-15(4-6-17)14-23-12-9-21-20(26)18(23)13-19(25)22-10-7-16(24)8-11-22/h3-6,16,18,24H,2,7-14H2,1H3,(H,21,26)
• InChIKey: KCNQPYAITQFNQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.909825
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0416491
• LogD (pH = 7.4): -0.30317524
• Log P: -0.27760747
• 摩尔折射率: 102.5162 cm^3
• 极化性: 39.90824 Å^3
• 极化表面积: 82.11 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: 5
• 质子供体: 2
• Log P: 0.52
• LOG S: -1.0
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 4