6-[4-({2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}amino)piperidin-1-yl]pyridine-3-carbonitrile

• ChemBase编号: 787339
• 分子式: C16H21N7S
• 平均质量: 343.44984
• 单一同位素质量: 343.15791471
• SMILES: n1(c(nnc1)SCCNC1CCN(c2ncc(C#N)cc2)CC1)C
• Canonical SMILES: N#Cc1ccc(nc1)N1CCC(CC1)NCCSc1nncn1C
• InChI: InChI=1S/C16H21N7S/c1-22-12-20-21-16(22)24-9-6-18-14-4-7-23(8-5-14)15-3-2-13(10-17)11-19-15/h2-3,11-12,14,18H,4-9H2,1H3
• InChIKey: WFRKKIKKXHPQJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.21346
• LogD (pH = 7.4): -1.1030777
• Log P: 0.9571861
• 摩尔折射率: 99.1133 cm^3
• 极化性: 36.460163 Å^3
• 极化表面积: 82.66 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: 5
• 质子供体: 1
• Log P: 1.42
• LOG S: -2.17
• 极化表面积: 82.66 Å^2
• 可自由旋转的化学键: 6