5-chloro-4,6-dimethyl-2-[4-(2-phenylethyl)piperazin-1-yl]pyridine-3-carbonitrile

• ChemBase编号: 315937
• 分子式: C20H23ClN4
• 平均质量: 354.87642
• 单一同位素质量: 354.16112444
• SMILES: c1(c(c(c(c(n1)C)Cl)C)C#N)N1CCN(CC1)CCc1ccccc1
• Canonical SMILES: N#Cc1c(nc(c(c1C)Cl)C)N1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C20H23ClN4/c1-15-18(14-22)20(23-16(2)19(15)21)25-12-10-24(11-13-25)9-8-17-6-4-3-5-7-17/h3-7H,8-13H2,1-2H3
• InChIKey: JPOKALYZYLRXIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-4,6-dimethyl-2-[4-(2-phenylethyl)piperazin-1-yl]pyridine-3-carbonitrile
• IUPAC传统名: 5-chloro-4,6-dimethyl-2-[4-(2-phenylethyl)piperazin-1-yl]pyridine-3-carbonitrile
• 别名: 5-chloro-4,6-dimethyl-2-[4-(2-phenylethyl)piperazin-1-yl]nicotinonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2676377
• LogD (pH = 7.4): 3.9651716
• Log P: 4.423261
• 摩尔折射率: 104.22 cm^3
• 极化性: 39.16371 Å^3
• 极化表面积: 43.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.02
• LOG S: -4.48
• 极化表面积: 43.16 Å^2
• 可自由旋转的化学键: 4