4-(5-{2-[2-(thiophen-2-yl)ethyl]piperidine-1-carbonyl}-1H-pyrazol-3-yl)pyridine

• ChemBase编号: 356642
• 分子式: C20H22N4OS
• 平均质量: 366.47988
• 单一同位素质量: 366.15143234
• SMILES: c1(C(=O)N2C(CCc3sccc3)CCCC2)cc(n[nH]1)c1ccncc1
• Canonical SMILES: O=C(N1CCCCC1CCc1cccs1)c1[nH]nc(c1)c1ccncc1
• InChI: InChI=1S/C20H22N4OS/c25-20(19-14-18(22-23-19)15-8-10-21-11-9-15)24-12-2-1-4-16(24)6-7-17-5-3-13-26-17/h3,5,8-11,13-14,16H,1-2,4,6-7,12H2,(H,22,23)
• InChIKey: GFHIRJLTVDKXTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.306276
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.582576
• LogD (pH = 7.4): 3.5862067
• Log P: 3.5915442
• 摩尔折射率: 103.9267 cm^3
• 极化性: 40.433132 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.62
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5