2-[4-({2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}amino)piperidin-1-yl]pyridine-4-carbonitrile

• ChemBase编号: 651548
• 分子式: C17H22N6S
• 平均质量: 342.46178
• 单一同位素质量: 342.16266573
• SMILES: c1(n(ccn1)C)SCCNC1CCN(c2nccc(C#N)c2)CC1
• Canonical SMILES: N#Cc1ccnc(c1)N1CCC(CC1)NCCSc1nccn1C
• InChI: InChI=1S/C17H22N6S/c1-22-10-6-21-17(22)24-11-7-19-15-3-8-23(9-4-15)16-12-14(13-18)2-5-20-16/h2,5-6,10,12,15,19H,3-4,7-9,11H2,1H3
• InChIKey: PFVKENDUOOXUGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}amino)piperidin-1-yl]pyridine-4-carbonitrile
• IUPAC传统名: 2-[4-({2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}amino)piperidin-1-yl]pyridine-4-carbonitrile
• 别名: 2-[4-({2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}amino)piperidin-1-yl]isonicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3712928
• LogD (pH = 7.4): -0.21444717
• Log P: 1.9176378
• 摩尔折射率: 98.8971 cm^3
• 极化性: 37.325054 Å^3
• 极化表面积: 69.77 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: 4
• 质子供体: 1
• Log P: 1.55
• LOG S: -2.28
• 极化表面积: 69.77 Å^2
• 可自由旋转的化学键: 6