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

• ChemBase编号: 521983
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(c(c2ccc(cc2)C)cn[nH]1)C1CN(C(=O)C(O)(C)C)CCC1
• Canonical SMILES: Cc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)C(O)(C)C
• InChI: InChI=1S/C19H25N3O2/c1-13-6-8-14(9-7-13)16-11-20-21-17(16)15-5-4-10-22(12-15)18(23)19(2,3)24/h6-9,11,15,24H,4-5,10,12H2,1-3H3,(H,20,21)
• InChIKey: ZWZYPXJAPRIRJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.272126
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2209036
• LogD (pH = 7.4): 2.2209685
• Log P: 2.22097
• 摩尔折射率: 95.6748 cm^3
• 极化性: 37.525238 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.71
• LOG S: -3.9
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 3