4-{3-[4-(1-methylpiperidin-4-yl)piperidine-1-carbonyl]phenyl}phenol

• ChemBase编号: 728964
• 分子式: C24H30N2O2
• 平均质量: 378.5072
• 单一同位素质量: 378.23072821
• SMILES: C(=O)(N1CCC(C2CCN(CC2)C)CC1)c1cc(c2ccc(cc2)O)ccc1
• Canonical SMILES: CN1CCC(CC1)C1CCN(CC1)C(=O)c1cccc(c1)c1ccc(cc1)O
• InChI: InChI=1S/C24H30N2O2/c1-25-13-9-19(10-14-25)20-11-15-26(16-12-20)24(28)22-4-2-3-21(17-22)18-5-7-23(27)8-6-18/h2-8,17,19-20,27H,9-16H2,1H3
• InChIKey: MHWYONQELOTZFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[4-(1-methylpiperidin-4-yl)piperidine-1-carbonyl]phenyl}phenol
• IUPAC传统名: 4-{3-[4-(1-methylpiperidin-4-yl)piperidine-1-carbonyl]phenyl}phenol
• 别名: 3'-[(1'-methyl-4,4'-bipiperidin-1-yl)carbonyl]-4-biphenylol

理论计算性质

JChem

• Acid pKa: 9.95143
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.43132797
• LogD (pH = 7.4): 1.9092711
• Log P: 3.291514
• 摩尔折射率: 114.412 cm^3
• 极化性: 45.07743 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.91
• LOG S: -3.87
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3