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

• ChemBase编号: 610320
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c1(C(=O)N2CC(N(CCN(C)C)C)CCC2)cc(c(=O)[nH]c1C)C#N
• Canonical SMILES: N#Cc1cc(c([nH]c1=O)C)C(=O)N1CCCC(C1)N(CCN(C)C)C
• InChI: InChI=1S/C18H27N5O2/c1-13-16(10-14(11-19)17(24)20-13)18(25)23-7-5-6-15(12-23)22(4)9-8-21(2)3/h10,15H,5-9,12H2,1-4H3,(H,20,24)
• InChIKey: BBUNPICZHIKIDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.884562
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2413383
• LogD (pH = 7.4): -1.8103459
• Log P: -1.7072047
• 摩尔折射率: 99.7822 cm^3
• 极化性: 37.26288 Å^3
• 极化表面积: 79.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.75
• LOG S: -2.65
• 极化表面积: 83.44 Å^2
• 可自由旋转的化学键: 5