4,6-dimethyl-2-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}pyridine-3-carbonitrile

• ChemBase编号: 496224
• 分子式: C24H31N5
• 平均质量: 389.53644
• 单一同位素质量: 389.25794602
• SMILES: c1(c(c(cc(n1)C)C)C#N)N1CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: N#Cc1c(C)cc(nc1N1CCCC(C1)N1CCN(CC1)c1ccccc1C)C
• InChI: InChI=1S/C24H31N5/c1-18-7-4-5-9-23(18)28-13-11-27(12-14-28)21-8-6-10-29(17-21)24-22(16-25)19(2)15-20(3)26-24/h4-5,7,9,15,21H,6,8,10-14,17H2,1-3H3
• InChIKey: LHESYJMORYNIRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 4,6-dimethyl-2-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}pyridine-3-carbonitrile
• 别名: 4,6-dimethyl-2-{3-[4-(2-methylphenyl)-1-piperazinyl]-1-piperidinyl}nicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2790992
• LogD (pH = 7.4): 4.0391364
• Log P: 4.694833
• 摩尔折射率: 120.8176 cm^3
• 极化性: 45.089714 Å^3
• 极化表面积: 46.4 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: 3
• 质子供体: 0
• Log P: 4.34
• LOG S: -5.0
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 3