2-(1-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}piperidin-2-yl)pyridine

• ChemBase编号: 649548
• 分子式: C18H20N4S
• 平均质量: 324.4432
• 单一同位素质量: 324.14086766
• SMILES: N1(C(c2ncccc2)CCCC1)Cc1sc(c2n[nH]cc2)cc1
• Canonical SMILES: C1CCN(C(C1)c1ccccn1)Cc1ccc(s1)c1n[nH]cc1
• InChI: InChI=1S/C18H20N4S/c1-3-10-19-15(5-1)17-6-2-4-12-22(17)13-14-7-8-18(23-14)16-9-11-20-21-16/h1,3,5,7-11,17H,2,4,6,12-13H2,(H,20,21)
• InChIKey: NNXFPSQWMYNLOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}piperidin-2-yl)pyridine
• IUPAC传统名: 2-(1-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}piperidin-2-yl)pyridine
• 别名: 2-(1-{[5-(1H-pyrazol-3-yl)-2-thienyl]methyl}-2-piperidinyl)pyridine

理论计算性质

JChem

• Acid pKa: 14.381201
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6391926
• LogD (pH = 7.4): 3.3417163
• Log P: 3.8120847
• 摩尔折射率: 93.5471 cm^3
• 极化性: 37.310753 Å^3
• 极化表面积: 44.81 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: 3
• 质子供体: 1
• Log P: 2.53
• LOG S: -1.42
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4