N-(1-methyl-1H-pyrazol-4-yl)-2-{3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}acetamide

• ChemBase编号: 627818
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(cn(nc1)C)NC(=O)CN1CC(C(=O)c2cc(OC(C)C)ccc2)CCC1
• Canonical SMILES: O=C(Nc1cnn(c1)C)CN1CCCC(C1)C(=O)c1cccc(c1)OC(C)C
• InChI: InChI=1S/C21H28N4O3/c1-15(2)28-19-8-4-6-16(10-19)21(27)17-7-5-9-25(12-17)14-20(26)23-18-11-22-24(3)13-18/h4,6,8,10-11,13,15,17H,5,7,9,12,14H2,1-3H3,(H,23,26)
• InChIKey: ZLMSWJQLVICJIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methyl-1H-pyrazol-4-yl)-2-{3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}acetamide
• IUPAC传统名: 2-[3-(3-isopropoxybenzoyl)piperidin-1-yl]-N-(1-methylpyrazol-4-yl)acetamide
• 别名: 2-[3-(3-isopropoxybenzoyl)piperidin-1-yl]-N-(1-methyl-1H-pyrazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.434823
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3316623
• LogD (pH = 7.4): 2.101256
• Log P: 2.1292837
• 摩尔折射率: 120.929 cm^3
• 极化性: 41.47887 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.63
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7