N-{1-[5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]piperidin-4-yl}acetamide

• ChemBase编号: 848813
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: c1(n[nH]c(c1)COc1c(OC)cccc1)C(=O)N1CCC(NC(=O)C)CC1
• Canonical SMILES: COc1ccccc1OCc1[nH]nc(c1)C(=O)N1CCC(CC1)NC(=O)C
• InChI: InChI=1S/C19H24N4O4/c1-13(24)20-14-7-9-23(10-8-14)19(25)16-11-15(21-22-16)12-27-18-6-4-3-5-17(18)26-2/h3-6,11,14H,7-10,12H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: RHKMQLLHZURVDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]piperidin-4-yl}acetamide
• IUPAC传统名: N-{1-[5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]piperidin-4-yl}acetamide
• 别名: N-[1-({5-[(2-methoxyphenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)piperidin-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 10.083968
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3204163
• LogD (pH = 7.4): 0.31955245
• Log P: 0.32042867
• 摩尔折射率: 100.4873 cm^3
• 极化性: 38.02891 Å^3
• 极化表面积: 96.55 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: 2
• Log P: -1.05
• LOG S: -2.33
• 极化表面积: 96.55 Å^2
• 可自由旋转的化学键: 6