3-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethyl]-4-(pyridin-2-ylmethyl)piperazin-2-one

• ChemBase编号: 546736
• 分子式: C23H28N4O4
• 平均质量: 424.49282
• 单一同位素质量: 424.2110554
• SMILES: C(C(=O)N1Cc2c(cc(c(c2)OC)OC)CC1)C1N(Cc2ncccc2)CCNC1=O
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)CC1C(=O)NCCN1Cc1ccccn1
• InChI: InChI=1S/C23H28N4O4/c1-30-20-11-16-6-9-27(14-17(16)12-21(20)31-2)22(28)13-19-23(29)25-8-10-26(19)15-18-5-3-4-7-24-18/h3-5,7,11-12,19H,6,8-10,13-15H2,1-2H3,(H,25,29)
• InChIKey: MUQMHPDWYXWANH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethyl]-4-(pyridin-2-ylmethyl)piperazin-2-one
• IUPAC传统名: 3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-(pyridin-2-ylmethyl)piperazin-2-one
• 别名: 3-[2-(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)-2-oxoethyl]-4-(2-pyridinylmethyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.617679
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.33781365
• LogD (pH = 7.4): 0.5152116
• Log P: 0.5180148
• 摩尔折射率: 115.7496 cm^3
• 极化性: 44.96948 Å^3
• 极化表面积: 84.0 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: 6
• 质子供体: 1
• Log P: 0.98
• LOG S: -1.46
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 4