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

• ChemBase编号: 688707
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(C(=O)N2CCC(CC2)Oc2cnccc2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C20H26N4O2/c25-20(18-14-22-23-19(18)15-5-2-1-3-6-15)24-11-8-16(9-12-24)26-17-7-4-10-21-13-17/h4,7,10,13-16H,1-3,5-6,8-9,11-12H2,(H,22,23)
• InChIKey: DYYQMCBDFDENSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.200895
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1864815
• LogD (pH = 7.4): 2.2538161
• Log P: 2.2548335
• 摩尔折射率: 100.2382 cm^3
• 极化性: 38.07559 Å^3
• 极化表面积: 71.11 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: 4
• 质子供体: 1
• Log P: 2.61
• LOG S: -4.01
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4