2-[({1-[3-(thiophen-2-yl)-1H-pyrazole-4-carbonyl]piperidin-3-yl}oxy)methyl]pyridine

• ChemBase编号: 444320
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: c1(c(n[nH]c1)c1sccc1)C(=O)N1CC(OCc2ncccc2)CCC1
• Canonical SMILES: O=C(c1c[nH]nc1c1cccs1)N1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C19H20N4O2S/c24-19(16-11-21-22-18(16)17-7-4-10-26-17)23-9-3-6-15(12-23)25-13-14-5-1-2-8-20-14/h1-2,4-5,7-8,10-11,15H,3,6,9,12-13H2,(H,21,22)
• InChIKey: WANMBHQNDUIEIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({1-[3-(thiophen-2-yl)-1H-pyrazole-4-carbonyl]piperidin-3-yl}oxy)methyl]pyridine
• IUPAC传统名: 2-[({1-[3-(thiophen-2-yl)-1H-pyrazole-4-carbonyl]piperidin-3-yl}oxy)methyl]pyridine
• 别名: 2-{[(1-{[3-(2-thienyl)-1H-pyrazol-4-yl]carbonyl}-3-piperidinyl)oxy]methyl}pyridine

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.3842518
• LogD (pH = 7.4): 2.3837192
• Log P: 2.3925076
• 摩尔折射率: 100.4595 cm^3
• 极化性: 39.30109 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.091377
• 质子受体: 4

Provided by Chembridge

• 质子供体: 1
• Log P: 1.06
• LOG S: -1.49
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4