6-methyl-2-(4-{[3-(methylsulfanyl)propyl]amino}piperidin-1-yl)pyridine-3-carbonitrile

• ChemBase编号: 752365
• 分子式: C16H24N4S
• 平均质量: 304.45356
• 单一同位素质量: 304.17216779
• SMILES: c1(N2CCC(CC2)NCCCSC)c(C#N)ccc(n1)C
• Canonical SMILES: CSCCCNC1CCN(CC1)c1nc(C)ccc1C#N
• InChI: InChI=1S/C16H24N4S/c1-13-4-5-14(12-17)16(19-13)20-9-6-15(7-10-20)18-8-3-11-21-2/h4-5,15,18H,3,6-11H2,1-2H3
• InChIKey: ROEZNNOPCIIWSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1385365
• LogD (pH = 7.4): -0.6672793
• Log P: 2.0975356
• 摩尔折射率: 90.95 cm^3
• 极化性: 34.601868 Å^3
• 极化表面积: 51.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.25
• LOG S: -2.6
• 极化表面积: 51.95 Å^2
• 可自由旋转的化学键: 6