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

• ChemBase编号: 404939
• 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(Cc3ccc(cc3)O)CCCC2)cc1
• Canonical SMILES: O=C(C1CCCCN1Cc1ccc(cc1)O)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C24H28N4O2/c1-17-15-18(2)28(26-17)21-10-8-20(9-11-21)25-24(30)23-5-3-4-14-27(23)16-19-6-12-22(29)13-7-19/h6-13,15,23,29H,3-5,14,16H2,1-2H3,(H,25,30)
• InChIKey: XULJDFZRIXDKGF-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-[(4-hydroxyphenyl)methyl]piperidine-2-carboxamide
• IUPAC传统名: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-[(4-hydroxyphenyl)methyl]piperidine-2-carboxamide
• 别名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(4-hydroxybenzyl)-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.49226
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2228563
• LogD (pH = 7.4): 3.7540002
• Log P: 4.0024347
• 摩尔折射率: 120.9337 cm^3
• 极化性: 46.017677 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.42
• LOG S: -5.22
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5