N-(3-hydroxy-1-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-1-oxopropan-2-yl)acetamide

• ChemBase编号: 630130
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)C(NC(=O)C)CO)CC1)c1cc(ccc1)C
• Canonical SMILES: OCC(C(=O)N1CCC(CC1)c1[nH]ncc1c1cccc(c1)C)NC(=O)C
• InChI: InChI=1S/C20H26N4O3/c1-13-4-3-5-16(10-13)17-11-21-23-19(17)15-6-8-24(9-7-15)20(27)18(12-25)22-14(2)26/h3-5,10-11,15,18,25H,6-9,12H2,1-2H3,(H,21,23)(H,22,26)
• InChIKey: GDAUDUWHBVEWAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxy-1-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-1-oxopropan-2-yl)acetamide
• IUPAC传统名: N-(3-hydroxy-1-{4-[4-(3-methylphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-1-oxopropan-2-yl)acetamide
• 别名: N-(1-(hydroxymethyl)-2-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)acetamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.260614
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.41163567
• LogD (pH = 7.4): 0.41169602
• Log P: 0.4117022
• 摩尔折射率: 103.7053 cm^3
• 极化性: 40.56882 Å^3
• 极化表面积: 98.32 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: 3
• Log P: 2.14
• LOG S: -3.73
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 5