4,6-dimethyl-2-{4-[2-methyl-2-(morpholin-4-yl)propyl]piperazin-1-yl}pyridine-3-carbonitrile

• ChemBase编号: 612278
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: c1(c(c(cc(n1)C)C)C#N)N1CCN(CC(N2CCOCC2)(C)C)CC1
• Canonical SMILES: N#Cc1c(C)cc(nc1N1CCN(CC1)CC(N1CCOCC1)(C)C)C
• InChI: InChI=1S/C20H31N5O/c1-16-13-17(2)22-19(18(16)14-21)24-7-5-23(6-8-24)15-20(3,4)25-9-11-26-12-10-25/h13H,5-12,15H2,1-4H3
• InChIKey: MVPZIRZJKBQLQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2-{4-[2-methyl-2-(morpholin-4-yl)propyl]piperazin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 4,6-dimethyl-2-{4-[2-methyl-2-(morpholin-4-yl)propyl]piperazin-1-yl}pyridine-3-carbonitrile
• 别名: 4,6-dimethyl-2-[4-(2-methyl-2-morpholin-4-ylpropyl)piperazin-1-yl]nicotinonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.39104524
• LogD (pH = 7.4): 1.4196311
• Log P: 2.3033779
• 摩尔折射率: 106.1982 cm^3
• 极化性: 40.317867 Å^3
• 极化表面积: 55.63 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: 5
• 质子供体: 0
• Log P: 1.36
• LOG S: -2.22
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4