4-(2-{1-[3-(thiophen-3-yl)-1H-pyrazole-5-carbonyl]piperidin-2-yl}ethyl)morpholine

• ChemBase编号: 832095
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: c1(C(=O)N2C(CCN3CCOCC3)CCCC2)cc(n[nH]1)c1cscc1
• Canonical SMILES: O=C(N1CCCCC1CCN1CCOCC1)c1[nH]nc(c1)c1cscc1
• InChI: InChI=1S/C19H26N4O2S/c24-19(18-13-17(20-21-18)15-5-12-26-14-15)23-6-2-1-3-16(23)4-7-22-8-10-25-11-9-22/h5,12-14,16H,1-4,6-11H2,(H,20,21)
• InChIKey: FSANNKHTRWACBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{1-[3-(thiophen-3-yl)-1H-pyrazole-5-carbonyl]piperidin-2-yl}ethyl)morpholine
• IUPAC传统名: 4-(2-{1-[5-(thiophen-3-yl)-2H-pyrazole-3-carbonyl]piperidin-2-yl}ethyl)morpholine
• 别名: 4-[2-(1-{[3-(3-thienyl)-1H-pyrazol-5-yl]carbonyl}-2-piperidinyl)ethyl]morpholine

理论计算性质

JChem

• Acid pKa: 9.2409525
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4732697
• LogD (pH = 7.4): 1.8965622
• Log P: 2.079178
• 摩尔折射率: 104.1359 cm^3
• 极化性: 40.60578 Å^3
• 极化表面积: 61.46 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: 0.63
• LOG S: -2.47
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5