N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-[(2-hydroxyphenyl)methyl]piperidine-2-carboxamide

• ChemBase编号: 538231
• 分子式: C24H28N4O2
• 平均质量: 404.50472
• 单一同位素质量: 404.22122616
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2N(Cc3c(O)cccc3)CCCC2)cc1
• Canonical SMILES: O=C(C1CCCCN1Cc1ccccc1O)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C24H28N4O2/c1-17-15-18(2)28(26-17)21-12-10-20(11-13-21)25-24(30)22-8-5-6-14-27(22)16-19-7-3-4-9-23(19)29/h3-4,7,9-13,15,22,29H,5-6,8,14,16H2,1-2H3,(H,25,30)
• InChIKey: AUUWLCTZOLMQKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 3.5444674
• 摩尔折射率: 120.9337 cm^3
• 极化性: 46.01792 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 8.923695
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4794406
• LogD (pH = 7.4): 3.2090878

Provided by Chembridge

• Log P: 4.38
• LOG S: -5.27
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2