3-(1-methyl-1H-pyrazol-4-yl)-1-[2-(pyridin-3-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 418172
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: N1(C(=O)CCc2cn(nc2)C)C(c2cnccc2)CCCC1
• Canonical SMILES: Cn1ncc(c1)CCC(=O)N1CCCCC1c1cccnc1
• InChI: InChI=1S/C17H22N4O/c1-20-13-14(11-19-20)7-8-17(22)21-10-3-2-6-16(21)15-5-4-9-18-12-15/h4-5,9,11-13,16H,2-3,6-8,10H2,1H3
• InChIKey: QSOXSFKAGRVNBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-pyrazol-4-yl)-1-[2-(pyridin-3-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(1-methylpyrazol-4-yl)-1-[2-(pyridin-3-yl)piperidin-1-yl]propan-1-one
• 别名: 3-{1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]piperidin-2-yl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4720659
• LogD (pH = 7.4): 1.5398118
• Log P: 1.5407662
• 摩尔折射率: 96.7535 cm^3
• 极化性: 32.79837 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 0.98
• LOG S: -0.91
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4