5-methoxy-2-{[3-(4-phenylbenzoyl)piperidin-1-yl]methyl}pyridin-4-ol

• ChemBase编号: 444121
• 分子式: C25H26N2O3
• 平均质量: 402.48554
• 单一同位素质量: 402.1943427
• SMILES: C1(C(=O)c2ccc(cc2)c2ccccc2)CN(Cc2ncc(c(c2)O)OC)CCC1
• Canonical SMILES: COc1cnc(cc1O)CN1CCCC(C1)C(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H26N2O3/c1-30-24-15-26-22(14-23(24)28)17-27-13-5-8-21(16-27)25(29)20-11-9-19(10-12-20)18-6-3-2-4-7-18/h2-4,6-7,9-12,14-15,21H,5,8,13,16-17H2,1H3,(H,26,28)
• InChIKey: JRYPUSAXMAOUDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-2-{[3-(4-phenylbenzoyl)piperidin-1-yl]methyl}pyridin-4-ol
• IUPAC传统名: 5-methoxy-2-{[3-(4-phenylbenzoyl)piperidin-1-yl]methyl}pyridin-4-ol
• 别名: biphenyl-4-yl{1-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]piperidin-3-yl}methanone

理论计算性质

JChem

• Acid pKa: 10.418873
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2205157
• LogD (pH = 7.4): 3.9167166
• Log P: 3.9476879
• 摩尔折射率: 117.5469 cm^3
• 极化性: 46.864178 Å^3
• 极化表面积: 62.66 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: 5
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.0
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 6