5-[4-(2-methoxyphenyl)-2-methylpiperazine-1-carbonyl]pyridine-2-carbonitrile

• ChemBase编号: 346574
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: N1(C(=O)c2cnc(C#N)cc2)C(CN(c2c(OC)cccc2)CC1)C
• Canonical SMILES: COc1ccccc1N1CCN(C(C1)C)C(=O)c1ccc(nc1)C#N
• InChI: InChI=1S/C19H20N4O2/c1-14-13-22(17-5-3-4-6-18(17)25-2)9-10-23(14)19(24)15-7-8-16(11-20)21-12-15/h3-8,12,14H,9-10,13H2,1-2H3
• InChIKey: STYJYIPIAWSTIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(2-methoxyphenyl)-2-methylpiperazine-1-carbonyl]pyridine-2-carbonitrile
• IUPAC传统名: 5-[4-(2-methoxyphenyl)-2-methylpiperazine-1-carbonyl]pyridine-2-carbonitrile
• 别名: 5-{[4-(2-methoxyphenyl)-2-methyl-1-piperazinyl]carbonyl}-2-pyridinecarbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2922971
• LogD (pH = 7.4): 2.2926514
• Log P: 2.292656
• 摩尔折射率: 95.5531 cm^3
• 极化性: 35.837906 Å^3
• 极化表面积: 69.46 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: 4
• 质子供体: 0
• Log P: 0.98
• LOG S: -2.75
• 极化表面积: 69.46 Å^2
• 可自由旋转的化学键: 3