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

• ChemBase编号: 338978
• 分子式: C22H30N4O4
• 平均质量: 414.498
• 单一同位素质量: 414.22670546
• SMILES: c1(c(nn(c1)C)C)C(NC(=O)c1c(OC2CCN(C(=O)C)CC2)ccc(c1)OC)C
• Canonical SMILES: COc1ccc(c(c1)C(=O)NC(c1cn(nc1C)C)C)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C22H30N4O4/c1-14(20-13-25(4)24-15(20)2)23-22(28)19-12-18(29-5)6-7-21(19)30-17-8-10-26(11-9-17)16(3)27/h6-7,12-14,17H,8-11H2,1-5H3,(H,23,28)
• InChIKey: DSFFLAIXUFEILY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.704467
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6855203
• LogD (pH = 7.4): 0.6861898
• Log P: 0.6861985
• 摩尔折射率: 125.2081 cm^3
• 极化性: 43.363827 Å^3
• 极化表面积: 85.69 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: 6
• 质子供体: 1
• Log P: 0.29
• LOG S: -4.61
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 5