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

• ChemBase编号: 731911
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)C(NC(=O)C)CO)CC1)c1cc(OC)ccc1
• Canonical SMILES: OCC(C(=O)N1CCC(CC1)c1[nH]ncc1c1cccc(c1)OC)NC(=O)C
• InChI: InChI=1S/C20H26N4O4/c1-13(26)22-18(12-25)20(27)24-8-6-14(7-9-24)19-17(11-21-23-19)15-4-3-5-16(10-15)28-2/h3-5,10-11,14,18,25H,6-9,12H2,1-2H3,(H,21,23)(H,22,26)
• InChIKey: XWQFKLOKYBTZQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.22307
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.25945643
• LogD (pH = 7.4): -0.2593971
• Log P: -0.25939047
• 摩尔折射率: 105.1273 cm^3
• 极化性: 41.331726 Å^3
• 极化表面积: 107.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.45
• LOG S: -3.26
• 极化表面积: 107.55 Å^2
• 可自由旋转的化学键: 6