6-{4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperazin-1-yl}pyridine-3-carbonitrile

• ChemBase编号: 695252
• 分子式: C17H19N5OS
• 平均质量: 341.43066
• 单一同位素质量: 341.13103125
• SMILES: N1(C(=O)CCc2c(ncs2)C)CCN(c2ncc(C#N)cc2)CC1
• Canonical SMILES: N#Cc1ccc(nc1)N1CCN(CC1)C(=O)CCc1scnc1C
• InChI: InChI=1S/C17H19N5OS/c1-13-15(24-12-20-13)3-5-17(23)22-8-6-21(7-9-22)16-4-2-14(10-18)11-19-16/h2,4,11-12H,3,5-9H2,1H3
• InChIKey: PVMLFOMBWSEGCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperazin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 6-{4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperazin-1-yl}pyridine-3-carbonitrile
• 别名: 6-{4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperazin-1-yl}nicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5889227
• LogD (pH = 7.4): 1.589686
• Log P: 1.5896957
• 摩尔折射率: 93.747 cm^3
• 极化性: 34.930378 Å^3
• 极化表面积: 73.12 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: 4
• 质子供体: 0
• Log P: -0.3
• LOG S: -3.01
• 极化表面积: 73.12 Å^2
• 可自由旋转的化学键: 4