2-({[1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]oxy}methyl)pyridine

• ChemBase编号: 848330
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(C(=O)N2CC(OCc3ncccc3)CCC2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)N1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C21H28N4O2/c26-21(19-13-23-24-20(19)16-7-2-1-3-8-16)25-12-6-10-18(14-25)27-15-17-9-4-5-11-22-17/h4-5,9,11,13,16,18H,1-3,6-8,10,12,14-15H2,(H,23,24)
• InChIKey: JRUVAMYEBKMCIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]oxy}methyl)pyridine
• IUPAC传统名: 2-({[1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]oxy}methyl)pyridine
• 别名: 2-[({1-[(3-cyclohexyl-1H-pyrazol-4-yl)carbonyl]-3-piperidinyl}oxy)methyl]pyridine

理论计算性质

JChem

• Acid pKa: 11.18819
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.818906
• LogD (pH = 7.4): 2.826981
• Log P: 2.8271563
• 摩尔折射率: 104.5991 cm^3
• 极化性: 39.924507 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: 2.14
• LOG S: -2.41
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5