1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-2-methyl-3-(1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 858505
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: C(=O)(N1CCC(c2ncc(cc2)C)(CC1)O)C(Cn1nccc1)C
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)C(Cn1cccn1)C
• InChI: InChI=1S/C18H24N4O2/c1-14-4-5-16(19-12-14)18(24)6-10-21(11-7-18)17(23)15(2)13-22-9-3-8-20-22/h3-5,8-9,12,15,24H,6-7,10-11,13H2,1-2H3
• InChIKey: RNVOLRJOSMSVPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-2-methyl-3-(1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-2-methyl-3-(pyrazol-1-yl)propan-1-one
• 别名: 1-[2-methyl-3-(1H-pyrazol-1-yl)propanoyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.3975935
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8286742
• LogD (pH = 7.4): 0.9456633
• Log P: 0.9473984
• 摩尔折射率: 102.6743 cm^3
• 极化性: 35.272266 Å^3
• 极化表面积: 71.25 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: 1
• Log P: 0.57
• LOG S: -2.08
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4