4-[(4-ethoxyphenyl)methyl]-3-[2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]piperazin-2-one

• ChemBase编号: 827699
• 分子式: C24H29N3O3
• 平均质量: 407.50536
• 单一同位素质量: 407.2208918
• SMILES: C(C(=O)N1Cc2c(CC1)cccc2)C1N(Cc2ccc(cc2)OCC)CCNC1=O
• Canonical SMILES: CCOc1ccc(cc1)CN1CCNC(=O)C1CC(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C24H29N3O3/c1-2-30-21-9-7-18(8-10-21)16-26-14-12-25-24(29)22(26)15-23(28)27-13-11-19-5-3-4-6-20(19)17-27/h3-10,22H,2,11-17H2,1H3,(H,25,29)
• InChIKey: VZLIREYNXIBDNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-ethoxyphenyl)methyl]-3-[2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]piperazin-2-one
• IUPAC传统名: 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-[(4-ethoxyphenyl)methyl]piperazin-2-one
• 别名: 3-[2-(3,4-dihydro-2(1H)-isoquinolinyl)-2-oxoethyl]-4-(4-ethoxybenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.944807
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3951935
• LogD (pH = 7.4): 2.1424663
• Log P: 2.1686945
• 摩尔折射率: 116.7141 cm^3
• 极化性: 45.174168 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 3.27
• LOG S: -2.26
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4