3-[({1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}oxy)methyl]pyridine

• ChemBase编号: 598205
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1CCC(CC1)OCc1cnccc1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N1CCC(CC1)OCc1cccnc1)C)C
• InChI: InChI=1S/C20H28N4O2/c1-15(2)11-17-12-19(23(3)22-17)20(25)24-9-6-18(7-10-24)26-14-16-5-4-8-21-13-16/h4-5,8,12-13,15,18H,6-7,9-11,14H2,1-3H3
• InChIKey: UUEDWUPJRKEBRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}oxy)methyl]pyridine
• IUPAC传统名: 3-[({1-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]piperidin-4-yl}oxy)methyl]pyridine
• 别名: 3-[({1-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinyl}oxy)methyl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5903461
• LogD (pH = 7.4): 1.6497536
• Log P: 1.6505799
• 摩尔折射率: 113.0099 cm^3
• 极化性: 38.730904 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.79
• LOG S: -1.17
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6