6-methyl-5-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidine-1-carbonyl}-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase编号: 549547
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(cc(c(=O)[nH]c1C)C#N)C(=O)N1CCC(C(N2CCN(CC2)C)C)CC1
• Canonical SMILES: N#Cc1cc(c([nH]c1=O)C)C(=O)N1CCC(CC1)C(N1CCN(CC1)C)C
• InChI: InChI=1S/C20H29N5O2/c1-14-18(12-17(13-21)19(26)22-14)20(27)25-6-4-16(5-7-25)15(2)24-10-8-23(3)9-11-24/h12,15-16H,4-11H2,1-3H3,(H,22,26)
• InChIKey: JDQBPAFOWJYHBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidine-1-carbonyl}-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC传统名: 6-methyl-5-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidine-1-carbonyl}-2-oxo-1H-pyridine-3-carbonitrile
• 别名: 6-methyl-5-({4-[1-(4-methyl-1-piperazinyl)ethyl]-1-piperidinyl}carbonyl)-2-oxo-1,2-dihydro-3-pyridinecarbonitrile

理论计算性质

JChem

• Acid pKa: 6.8737454
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7868319
• LogD (pH = 7.4): -1.5602528
• Log P: -1.4601299
• 摩尔折射率: 107.2708 cm^3
• 极化性: 40.2161 Å^3
• 极化表面积: 79.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.91
• LOG S: -2.71
• 极化表面积: 83.44 Å^2
• 可自由旋转的化学键: 3