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

• ChemBase编号: 600674
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: C(C(=O)N1Cc2c(CC1)cccc2)C1N(Cc2c(OC)cccc2)CCNC1=O
• Canonical SMILES: COc1ccccc1CN1CCNC(=O)C1CC(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H27N3O3/c1-29-21-9-5-4-8-19(21)16-25-13-11-24-23(28)20(25)14-22(27)26-12-10-17-6-2-3-7-18(17)15-26/h2-9,20H,10-16H2,1H3,(H,24,28)
• InChIKey: QTIJEVJBQHAELT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methoxyphenyl)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-[(2-methoxyphenyl)methyl]piperazin-2-one
• 别名: 3-[2-(3,4-dihydro-2(1H)-isoquinolinyl)-2-oxoethyl]-4-(2-methoxybenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.066123
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1589706
• LogD (pH = 7.4): 1.7931527
• Log P: 1.8118865
• 摩尔折射率: 111.9655 cm^3
• 极化性: 43.33284 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 2.74
• LOG S: -1.41
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4