ethyl 4-({[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}amino)piperidine-1-carboxylate

• ChemBase编号: 502753
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)C)C)CNC1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NCc1c[nH]nc1c1ccc(c(c1)C)C
• InChI: InChI=1S/C20H28N4O2/c1-4-26-20(25)24-9-7-18(8-10-24)21-12-17-13-22-23-19(17)16-6-5-14(2)15(3)11-16/h5-6,11,13,18,21H,4,7-10,12H2,1-3H3,(H,22,23)
• InChIKey: JKVTUOSALFEDQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-({[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}amino)piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-({[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}amino)piperidine-1-carboxylate
• 别名: ethyl 4-({[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}amino)-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.510383
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.06762624
• LogD (pH = 7.4): 0.9015886
• Log P: 3.1254966
• 摩尔折射率: 103.9345 cm^3
• 极化性: 40.88635 Å^3
• 极化表面积: 70.25 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: 2
• Log P: 3.19
• LOG S: -4.8
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 4