6-(4-{[1-(3-methylpyridin-2-yl)propan-2-yl]amino}piperidin-1-yl)pyridine-3-carbonitrile

• ChemBase编号: 455344
• 分子式: C20H25N5
• 平均质量: 335.446
• 单一同位素质量: 335.21099583
• SMILES: N1(c2ncc(C#N)cc2)CCC(NC(Cc2ncccc2C)C)CC1
• Canonical SMILES: N#Cc1ccc(nc1)N1CCC(CC1)NC(Cc1ncccc1C)C
• InChI: InChI=1S/C20H25N5/c1-15-4-3-9-22-19(15)12-16(2)24-18-7-10-25(11-8-18)20-6-5-17(13-21)14-23-20/h3-6,9,14,16,18,24H,7-8,10-12H2,1-2H3
• InChIKey: WHBWPGZEHMBAMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-{[1-(3-methylpyridin-2-yl)propan-2-yl]amino}piperidin-1-yl)pyridine-3-carbonitrile
• IUPAC传统名: 6-(4-{[1-(3-methylpyridin-2-yl)propan-2-yl]amino}piperidin-1-yl)pyridine-3-carbonitrile
• 别名: 6-(4-{[1-methyl-2-(3-methylpyridin-2-yl)ethyl]amino}piperidin-1-yl)nicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5322607
• LogD (pH = 7.4): 0.25402576
• Log P: 2.7132108
• 摩尔折射率: 100.6141 cm^3
• 极化性: 38.32184 Å^3
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -1.52
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 5