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

• ChemBase编号: 338396
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(C(=O)N2CCC(CC2)OCc2cnccc2)c(nn(c1)C)C
• Canonical SMILES: Cn1nc(c(c1)C(=O)N1CCC(CC1)OCc1cccnc1)C
• InChI: InChI=1S/C17H22N4O2/c1-13-16(11-20(2)19-13)17(22)21-8-5-15(6-9-21)23-12-14-4-3-7-18-10-14/h3-4,7,10-11,15H,5-6,8-9,12H2,1-2H3
• InChIKey: LTDFAFLBGQWXAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[1-(1,3-dimethyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]oxy}methyl)pyridine
• IUPAC传统名: 3-({[1-(1,3-dimethylpyrazole-4-carbonyl)piperidin-4-yl]oxy}methyl)pyridine
• 别名: 3-[({1-[(1,3-dimethyl-1H-pyrazol-4-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): 0.23816168
• LogD (pH = 7.4): 0.29762807
• Log P: 0.29845527
• 摩尔折射率: 99.3559 cm^3
• 极化性: 33.21575 Å^3
• 极化表面积: 60.25 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: 0
• Log P: 0.0
• LOG S: -1.5
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4