2-(5-methyl-1H-pyrazol-1-yl)-1-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]ethan-1-one

• ChemBase编号: 828115
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: n1(CC(=O)N2CC(OCc3ncccc3)CCC2)nccc1C
• Canonical SMILES: O=C(N1CCCC(C1)OCc1ccccn1)Cn1nccc1C
• InChI: InChI=1S/C17H22N4O2/c1-14-7-9-19-21(14)12-17(22)20-10-4-6-16(11-20)23-13-15-5-2-3-8-18-15/h2-3,5,7-9,16H,4,6,10-13H2,1H3
• InChIKey: FRLJCTYKKLHYKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-1H-pyrazol-1-yl)-1-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(5-methylpyrazol-1-yl)-1-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]ethanone
• 别名: 2-[({1-[(5-methyl-1H-pyrazol-1-yl)acetyl]-3-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): 0.71745944
• LogD (pH = 7.4): 0.72581404
• Log P: 0.72592163
• 摩尔折射率: 97.9995 cm^3
• 极化性: 33.503796 Å^3
• 极化表面积: 60.25 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: 0
• Log P: 0.95
• LOG S: -1.0
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5