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

• ChemBase编号: 822950
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(C(=O)N2CCC(CC2)OCc2cnccc2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C21H28N4O2/c26-21(19-14-23-24-20(19)17-6-2-1-3-7-17)25-11-8-18(9-12-25)27-15-16-5-4-10-22-13-16/h4-5,10,13-14,17-18H,1-3,6-9,11-12,15H2,(H,23,24)
• InChIKey: LDOVDLKKMGGCDO-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}methyl)pyridine
• IUPAC传统名: 3-({[1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]oxy}methyl)pyridine
• 别名: 3-[({1-[(3-cyclohexyl-1H-pyrazol-4-yl)carbonyl]-4-piperidinyl}oxy)methyl]pyridine

理论计算性质

JChem

• Acid pKa: 11.200898
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2280216
• LogD (pH = 7.4): 2.2873864
• Log P: 2.2882814
• 摩尔折射率: 105.3421 cm^3
• 极化性: 39.923405 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: 2.21
• LOG S: -2.47
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5