N-(1,5-dimethyl-1H-pyrazol-4-yl)-4-(4-methoxyphenoxymethyl)piperidine-1-carboxamide

• ChemBase编号: 741455
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(c(n(nc1)C)C)NC(=O)N1CCC(CC1)COc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OCC1CCN(CC1)C(=O)Nc1cnn(c1C)C
• InChI: InChI=1S/C19H26N4O3/c1-14-18(12-20-22(14)2)21-19(24)23-10-8-15(9-11-23)13-26-17-6-4-16(25-3)5-7-17/h4-7,12,15H,8-11,13H2,1-3H3,(H,21,24)
• InChIKey: RZXMLABMXPMKKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,5-dimethyl-1H-pyrazol-4-yl)-4-(4-methoxyphenoxymethyl)piperidine-1-carboxamide
• IUPAC传统名: N-(1,5-dimethylpyrazol-4-yl)-4-(4-methoxyphenoxymethyl)piperidine-1-carboxamide
• 别名: N-(1,5-dimethyl-1H-pyrazol-4-yl)-4-[(4-methoxyphenoxy)methyl]piperidine-1-carboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 11.416685
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9072574
• LogD (pH = 7.4): 1.9072843
• Log P: 1.9073249
• 摩尔折射率: 112.7096 cm^3
• 极化性: 37.96198 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.76
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5