3-[2-(5-chloro-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethyl]-4-[(2-ethoxyphenyl)methyl]piperazin-2-one

• ChemBase编号: 694197
• 分子式: C24H28ClN3O3
• 平均质量: 441.95042
• 单一同位素质量: 441.18191945
• SMILES: C(C(=O)N1Cc2c(CC1)c(Cl)ccc2)C1N(Cc2c(OCC)cccc2)CCNC1=O
• Canonical SMILES: CCOc1ccccc1CN1CCNC(=O)C1CC(=O)N1CCc2c(C1)cccc2Cl
• InChI: InChI=1S/C24H28ClN3O3/c1-2-31-22-9-4-3-6-18(22)16-27-13-11-26-24(30)21(27)14-23(29)28-12-10-19-17(15-28)7-5-8-20(19)25/h3-9,21H,2,10-16H2,1H3,(H,26,30)
• InChIKey: SZTIMGMVDMYGAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(5-chloro-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethyl]-4-[(2-ethoxyphenyl)methyl]piperazin-2-one
• IUPAC传统名: 3-[2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-[(2-ethoxyphenyl)methyl]piperazin-2-one
• 别名: 3-[2-(5-chloro-3,4-dihydro-2(1H)-isoquinolinyl)-2-oxoethyl]-4-(2-ethoxybenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.447705
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.168307
• LogD (pH = 7.4): 2.7564964
• Log P: 2.7727392
• 摩尔折射率: 121.5189 cm^3
• 极化性: 47.04747 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: 3.98
• LOG S: -2.07
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4