N-{1-[1-(1-carbamoylethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-methoxybenzamide

• ChemBase编号: 845547
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(n(ncc1)C1CCN(C(C(=O)N)C)CC1)NC(=O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(=O)Nc1ccnn1C1CCN(CC1)C(C(=O)N)C
• InChI: InChI=1S/C19H25N5O3/c1-13(18(20)25)23-11-8-14(9-12-23)24-17(7-10-21-24)22-19(26)15-5-3-4-6-16(15)27-2/h3-7,10,13-14H,8-9,11-12H2,1-2H3,(H2,20,25)(H,22,26)
• InChIKey: DGWZLAKMBAWCRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(1-carbamoylethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-methoxybenzamide
• IUPAC传统名: N-{2-[1-(1-carbamoylethyl)piperidin-4-yl]pyrazol-3-yl}-2-methoxybenzamide
• 别名: N-{1-[1-(2-amino-1-methyl-2-oxoethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.290259
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2435769
• LogD (pH = 7.4): 0.36902806
• Log P: 0.6912215
• 摩尔折射率: 114.0632 cm^3
• 极化性: 38.947636 Å^3
• 极化表面积: 102.48 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: 0.6
• LOG S: -2.42
• 极化表面积: 102.48 Å^2
• 可自由旋转的化学键: 6