2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-5-methoxybenzamide

• ChemBase编号: 854848
• 分子式: C23H30N4O4
• 平均质量: 426.5087
• 单一同位素质量: 426.22670546
• SMILES: c1(C(=O)NCc2cn(nc2)CC)c(OC2CCN(C(=O)C3CC3)CC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCc1cnn(c1)CC)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C23H30N4O4/c1-3-27-15-16(14-25-27)13-24-22(28)20-12-19(30-2)6-7-21(20)31-18-8-10-26(11-9-18)23(29)17-4-5-17/h6-7,12,14-15,17-18H,3-5,8-11,13H2,1-2H3,(H,24,28)
• InChIKey: CVPGXUVDHIHTLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-5-methoxybenzamide
• IUPAC传统名: 2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(1-ethylpyrazol-4-yl)methyl]-5-methoxybenzamide
• 别名: 2-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-5-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.596867
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2747817
• LogD (pH = 7.4): 1.2748562
• Log P: 1.2748575
• 摩尔折射率: 128.3456 cm^3
• 极化性: 44.557777 Å^3
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.64
• LOG S: -5.21
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 6