1-{4-[4-({[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}amino)piperidin-1-yl]benzoyl}piperidin-3-ol

• ChemBase编号: 393073
• 分子式: C28H35N5O3
• 平均质量: 489.6092
• 单一同位素质量: 489.27399001
• SMILES: n1(ncc(c1)CNC1CCN(c2ccc(C(=O)N3CC(O)CCC3)cc2)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CNC1CCN(CC1)c1ccc(cc1)C(=O)N1CCCC(C1)O
• InChI: InChI=1S/C28H35N5O3/c1-36-27-6-2-4-25(16-27)33-19-21(18-30-33)17-29-23-11-14-31(15-12-23)24-9-7-22(8-10-24)28(35)32-13-3-5-26(34)20-32/h2,4,6-10,16,18-19,23,26,29,34H,3,5,11-15,17,20H2,1H3
• InChIKey: JLJQTSPEZNAYCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-({[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}amino)piperidin-1-yl]benzoyl}piperidin-3-ol
• IUPAC传统名: 1-{4-[4-({[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}amino)piperidin-1-yl]benzoyl}piperidin-3-ol
• 别名: 1-{4-[4-({[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}amino)-1-piperidinyl]benzoyl}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.86688
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.6451155
• LogD (pH = 7.4): 0.71750736
• Log P: 2.4511232
• 摩尔折射率: 142.4558 cm^3
• 极化性: 54.430233 Å^3
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.89
• LOG S: -5.94
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 6