2-[(1-acetylpiperidin-4-yl)oxy]-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-methoxybenzamide

• ChemBase编号: 669599
• 分子式: C22H30N4O4
• 平均质量: 414.498
• 单一同位素质量: 414.22670546
• SMILES: c1(c(OC2CCN(C(=O)C)CC2)ccc(c1)OC)C(=O)NCCc1c([nH]nc1C)C
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCCc1c(C)n[nH]c1C)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C22H30N4O4/c1-14-19(15(2)25-24-14)7-10-23-22(28)20-13-18(29-4)5-6-21(20)30-17-8-11-26(12-9-17)16(3)27/h5-6,13,17H,7-12H2,1-4H3,(H,23,28)(H,24,25)
• InChIKey: DIQDCUGZYUTKOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-acetylpiperidin-4-yl)oxy]-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-methoxybenzamide
• IUPAC传统名: 2-[(1-acetylpiperidin-4-yl)oxy]-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-methoxybenzamide
• 别名: 2-[(1-acetyl-4-piperidinyl)oxy]-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.709311
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6307766
• LogD (pH = 7.4): 0.63412684
• Log P: 0.63416994
• 摩尔折射率: 115.478 cm^3
• 极化性: 43.367805 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: 0.08
• LOG S: -4.54
• 极化表面积: 96.55 Å^2
• 可自由旋转的化学键: 6