4-methyl-2-oxo-5-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carbonyl]-1,2-dihydropyridine-3-carbonitrile

• ChemBase编号: 710374
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(c(c(c(=O)[nH]c1)C#N)C)C(=O)N1CCC(N2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: N#Cc1c(=O)[nH]cc(c1C)C(=O)N1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H24N4O2/c1-15-19(12-23)21(27)24-13-20(15)22(28)25-10-7-18(8-11-25)26-9-6-16-4-2-3-5-17(16)14-26/h2-5,13,18H,6-11,14H2,1H3,(H,24,27)
• InChIKey: KFGMJNGWHAELLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-oxo-5-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carbonyl]-1,2-dihydropyridine-3-carbonitrile
• IUPAC传统名: 5-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]-4-methyl-2-oxo-1H-pyridine-3-carbonitrile
• 别名: 5-{[4-(3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]carbonyl}-4-methyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile

理论计算性质

JChem

• Acid pKa: 7.0006933
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.759256
• LogD (pH = 7.4): -0.44706732
• Log P: -0.31286657
• 摩尔折射率: 108.369 cm^3
• 极化性: 40.829758 Å^3
• 极化表面积: 76.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.15
• LOG S: -3.19
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 2