2-(2-methoxyphenoxy)-N-{[1-(1H-pyrazole-4-carbonyl)piperidin-3-yl]methyl}acetamide

• ChemBase编号: 708149
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: C(=O)(N1CC(CNC(=O)COc2c(OC)cccc2)CCC1)c1c[nH]nc1
• Canonical SMILES: COc1ccccc1OCC(=O)NCC1CCCN(C1)C(=O)c1c[nH]nc1
• InChI: InChI=1S/C19H24N4O4/c1-26-16-6-2-3-7-17(16)27-13-18(24)20-9-14-5-4-8-23(12-14)19(25)15-10-21-22-11-15/h2-3,6-7,10-11,14H,4-5,8-9,12-13H2,1H3,(H,20,24)(H,21,22)
• InChIKey: HICPIDXIRUQMAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyphenoxy)-N-{[1-(1H-pyrazole-4-carbonyl)piperidin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(2-methoxyphenoxy)-N-{[1-(1H-pyrazole-4-carbonyl)piperidin-3-yl]methyl}acetamide
• 别名: 2-(2-methoxyphenoxy)-N-{[1-(1H-pyrazol-4-ylcarbonyl)piperidin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 9.972746
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.46680292
• LogD (pH = 7.4): 0.4656848
• Log P: 0.46683642
• 摩尔折射率: 100.5873 cm^3
• 极化性: 38.02952 Å^3
• 极化表面积: 96.55 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: 2
• Log P: 0.3
• LOG S: -3.48
• 极化表面积: 96.55 Å^2
• 可自由旋转的化学键: 7