1-[(2-hydroxy-5-methoxyphenyl)methyl]-N-[3-(1H-pyrazol-1-yl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 519945
• 分子式: C23H26N4O3
• 平均质量: 406.47754
• 单一同位素质量: 406.20049071
• SMILES: n1(nccc1)c1cc(NC(=O)C2CN(Cc3c(ccc(c3)OC)O)CCC2)ccc1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1)C(=O)Nc1cccc(c1)n1cccn1)O
• InChI: InChI=1S/C23H26N4O3/c1-30-21-8-9-22(28)18(13-21)16-26-11-3-5-17(15-26)23(29)25-19-6-2-7-20(14-19)27-12-4-10-24-27/h2,4,6-10,12-14,17,28H,3,5,11,15-16H2,1H3,(H,25,29)
• InChIKey: FLYKXSININFVOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-hydroxy-5-methoxyphenyl)methyl]-N-[3-(1H-pyrazol-1-yl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[(2-hydroxy-5-methoxyphenyl)methyl]-N-[3-(pyrazol-1-yl)phenyl]piperidine-3-carboxamide
• 别名: 1-(2-hydroxy-5-methoxybenzyl)-N-[3-(1H-pyrazol-1-yl)phenyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 8.599077
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.053250812
• LogD (pH = 7.4): 1.4634866
• Log P: 2.480357
• 摩尔折射率: 117.9117 cm^3
• 极化性: 45.002216 Å^3
• 极化表面积: 79.62 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: 6
• 质子供体: 2
• Log P: 3.62
• LOG S: -4.4
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 5