N-{1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}-2-(3-oxo-2,3-dihydro-1H-indazol-2-yl)acetamide

• ChemBase编号: 318046
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: n1(c(=O)c2c([nH]1)cccc2)CC(=O)NC1CCN(Cc2cc(O)ccc2)CC1
• Canonical SMILES: Oc1cccc(c1)CN1CCC(CC1)NC(=O)Cn1[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C21H24N4O3/c26-17-5-3-4-15(12-17)13-24-10-8-16(9-11-24)22-20(27)14-25-21(28)18-6-1-2-7-19(18)23-25/h1-7,12,16,23,26H,8-11,13-14H2,(H,22,27)
• InChIKey: JTFHWXWYULHVEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}-2-(3-oxo-2,3-dihydro-1H-indazol-2-yl)acetamide
• IUPAC传统名: N-{1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}-2-(3-oxo-1H-indazol-2-yl)acetamide
• 别名: N-[1-(3-hydroxybenzyl)piperidin-4-yl]-2-(3-oxo-1,3-dihydro-2H-indazol-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 9.34601
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.25770488
• LogD (pH = 7.4): 1.4951376
• Log P: 1.9507366
• 摩尔折射率: 108.5038 cm^3
• 极化性: 40.508675 Å^3
• 极化表面积: 84.91 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: 1.02
• LOG S: -2.27
• 极化表面积: 90.36 Å^2
• 可自由旋转的化学键: 5