1-methyl-6-oxo-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}piperidine-3-carboxamide

• ChemBase编号: 457860
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: N1(c2c(CNC(=O)C3CN(C(=O)CC3)C)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H26N4O2/c1-25-14-19(8-9-20(25)27)22(28)24-13-17-7-4-11-23-21(17)26-12-10-16-5-2-3-6-18(16)15-26/h2-7,11,19H,8-10,12-15H2,1H3,(H,24,28)
• InChIKey: IEAFPJAFXKPODS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-6-oxo-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}piperidine-3-carboxamide
• IUPAC传统名: N-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}-1-methyl-6-oxopiperidine-3-carboxamide
• 别名: N-{[2-(3,4-dihydro-2(1H)-isoquinolinyl)-3-pyridinyl]methyl}-1-methyl-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.390258
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.195475
• LogD (pH = 7.4): 1.8359439
• Log P: 1.8576846
• 摩尔折射率: 109.6804 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.23
• LOG S: -4.19
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4