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

• ChemBase编号: 840693
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: c1(C(=O)N2CC(OCc3ncccc3)CCC2)cc(n[nH]1)c1cscc1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cscc1)N1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C19H20N4O2S/c24-19(18-10-17(21-22-18)14-6-9-26-13-14)23-8-3-5-16(11-23)25-12-15-4-1-2-7-20-15/h1-2,4,6-7,9-10,13,16H,3,5,8,11-12H2,(H,21,22)
• InChIKey: CISFMJBPRJQUCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.239344
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.307573
• LogD (pH = 7.4): 2.3096108
• Log P: 2.3158026
• 摩尔折射率: 100.5529 cm^3
• 极化性: 39.29234 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.59
• LOG S: -1.09
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5