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

• ChemBase编号: 348024
• 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(Cc2cc(c(cc2)OC)C)CCNC1=O
• Canonical SMILES: COc1ccc(cc1C)CN1CCNC(=O)C1CC(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C24H29N3O3/c1-17-13-18(7-8-22(17)30-2)15-26-12-10-25-24(29)21(26)14-23(28)27-11-9-19-5-3-4-6-20(19)16-27/h3-8,13,21H,9-12,14-16H2,1-2H3,(H,25,29)
• InChIKey: SITDOHKARAWSEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.013133
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4568396
• LogD (pH = 7.4): 2.2916489
• Log P: 2.325308
• 摩尔折射率: 117.0067 cm^3
• 极化性: 45.097942 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: 3.24
• LOG S: -2.34
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4