2-(2-oxopiperidin-1-yl)-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}acetamide

• ChemBase编号: 425599
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: N1(c2c(CNC(=O)CN3C(=O)CCCC3)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(CN1CCCCC1=O)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H26N4O2/c27-20(16-25-12-4-3-9-21(25)28)24-14-18-8-5-11-23-22(18)26-13-10-17-6-1-2-7-19(17)15-26/h1-2,5-8,11H,3-4,9-10,12-16H2,(H,24,27)
• InChIKey: MPKTXVZHZOCCAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-oxopiperidin-1-yl)-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}acetamide
• IUPAC传统名: N-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}-2-(2-oxopiperidin-1-yl)acetamide
• 别名: N-{[2-(3,4-dihydro-2(1H)-isoquinolinyl)-3-pyridinyl]methyl}-2-(2-oxo-1-piperidinyl)acetamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.205847
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2948089
• LogD (pH = 7.4): 1.9352754
• Log P: 1.9570159
• 摩尔折射率: 109.6791 cm^3
• 极化性: 41.294987 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.79
• LOG S: -3.95
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5