2-(4-{2-[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-1H-imidazol-1-yl}piperidin-1-yl)pyridine-3-carbonitrile

• ChemBase编号: 486329
• 分子式: C21H19N5OS
• 平均质量: 389.47346
• 单一同位素质量: 389.13103125
• SMILES: c1(n(C2CCN(c3c(C#N)cccn3)CC2)ccn1)c1scc(c1)C#CCO
• Canonical SMILES: OCC#Cc1csc(c1)c1nccn1C1CCN(CC1)c1ncccc1C#N
• InChI: InChI=1S/C21H19N5OS/c22-14-17-4-1-7-23-20(17)25-9-5-18(6-10-25)26-11-8-24-21(26)19-13-16(15-28-19)3-2-12-27/h1,4,7-8,11,13,15,18,27H,5-6,9-10,12H2
• InChIKey: ALHRHUCRDAOSGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{2-[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-1H-imidazol-1-yl}piperidin-1-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-(4-{2-[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]imidazol-1-yl}piperidin-1-yl)pyridine-3-carbonitrile
• 别名: 2-(4-{2-[4-(3-hydroxyprop-1-yn-1-yl)-2-thienyl]-1H-imidazol-1-yl}piperidin-1-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 14.088573
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4919863
• LogD (pH = 7.4): 2.7332385
• Log P: 2.737672
• 摩尔折射率: 118.1766 cm^3
• 极化性: 41.18174 Å^3
• 极化表面积: 77.97 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: 2.1
• LOG S: -4.1
• 极化表面积: 77.97 Å^2
• 可自由旋转的化学键: 5