N-(3-ethyl-1,4-dimethyl-1H-pyrazol-5-yl)-4-(4-methoxyphenoxymethyl)piperidine-1-carboxamide

• ChemBase编号: 724423
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: c1(NC(=O)N2CCC(CC2)COc2ccc(cc2)OC)c(c(nn1C)CC)C
• Canonical SMILES: CCc1nn(c(c1C)NC(=O)N1CCC(CC1)COc1ccc(cc1)OC)C
• InChI: InChI=1S/C21H30N4O3/c1-5-19-15(2)20(24(3)23-19)22-21(26)25-12-10-16(11-13-25)14-28-18-8-6-17(27-4)7-9-18/h6-9,16H,5,10-14H2,1-4H3,(H,22,26)
• InChIKey: CVCKTSDGLSZIQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-ethyl-1,4-dimethyl-1H-pyrazol-5-yl)-4-(4-methoxyphenoxymethyl)piperidine-1-carboxamide
• IUPAC传统名: N-(5-ethyl-2,4-dimethylpyrazol-3-yl)-4-(4-methoxyphenoxymethyl)piperidine-1-carboxamide
• 别名: N-(3-ethyl-1,4-dimethyl-1H-pyrazol-5-yl)-4-[(4-methoxyphenoxy)methyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.826547
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1419835
• LogD (pH = 7.4): 3.1423767
• Log P: 3.142382
• 摩尔折射率: 121.0728 cm^3
• 极化性: 41.56001 Å^3
• 极化表面积: 68.62 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: 4
• 质子供体: 1
• Log P: 3.5
• LOG S: -5.01
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6