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

• ChemBase编号: 405917
• 分子式: C17H23ClN4O
• 平均质量: 334.84372
• 单一同位素质量: 334.15603906
• SMILES: c1(c(c(c(c(n1)C)Cl)C)C#N)N1CCN(CC1)C1CCOCC1
• Canonical SMILES: N#Cc1c(nc(c(c1C)Cl)C)N1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C17H23ClN4O/c1-12-15(11-19)17(20-13(2)16(12)18)22-7-5-21(6-8-22)14-3-9-23-10-4-14/h14H,3-10H2,1-2H3
• InChIKey: ILJAEGHWOBMXMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.016310398
• LogD (pH = 7.4): 1.7636133
• Log P: 2.3713129
• 摩尔折射率: 93.3279 cm^3
• 极化性: 35.15225 Å^3
• 极化表面积: 52.39 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.46
• LOG S: -2.15
• 极化表面积: 52.39 Å^2
• 可自由旋转的化学键: 2