1-{[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}-N,N-diethylpiperidine-3-carboxamide

• ChemBase编号: 457330
• 分子式: C22H32N4O3
• 平均质量: 400.51448
• 单一同位素质量: 400.2474409
• SMILES: c1(c(c2c(cc(cc2)OC)OC)n[nH]c1)CN1CC(C(=O)N(CC)CC)CCC1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)Cc1c[nH]nc1c1ccc(cc1OC)OC)CC
• InChI: InChI=1S/C22H32N4O3/c1-5-26(6-2)22(27)16-8-7-11-25(14-16)15-17-13-23-24-21(17)19-10-9-18(28-3)12-20(19)29-4/h9-10,12-13,16H,5-8,11,14-15H2,1-4H3,(H,23,24)
• InChIKey: VOVOVZUFWRNSMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}-N,N-diethylpiperidine-3-carboxamide
• IUPAC传统名: 1-{[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}-N,N-diethylpiperidine-3-carboxamide
• 别名: 1-{[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}-N,N-diethyl-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.310791
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5212956
• LogD (pH = 7.4): 1.177296
• Log P: 2.5196033
• 摩尔折射率: 115.3194 cm^3
• 极化性: 45.382835 Å^3
• 极化表面积: 70.69 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: 5
• 质子供体: 1
• Log P: 2.65
• LOG S: -2.99
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 4