[1-(1-{[3-(2-methylphenyl)phenyl]methyl}piperidin-3-yl)piperidin-4-yl]methanol

• ChemBase编号: 668104
• 分子式: C25H34N2O
• 平均质量: 378.55026
• 单一同位素质量: 378.26711372
• SMILES: N1(C2CN(Cc3cc(c4c(C)cccc4)ccc3)CCC2)CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)C1CCCN(C1)Cc1cccc(c1)c1ccccc1C
• InChI: InChI=1S/C25H34N2O/c1-20-6-2-3-10-25(20)23-8-4-7-22(16-23)17-26-13-5-9-24(18-26)27-14-11-21(19-28)12-15-27/h2-4,6-8,10,16,21,24,28H,5,9,11-15,17-19H2,1H3
• InChIKey: TVKJAKQEIOLNND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(1-{[3-(2-methylphenyl)phenyl]methyl}piperidin-3-yl)piperidin-4-yl]methanol
• IUPAC传统名: [1-(1-{[3-(2-methylphenyl)phenyl]methyl}piperidin-3-yl)piperidin-4-yl]methanol
• 别名: {1'-[(2'-methyl-3-biphenylyl)methyl]-1,3'-bipiperidin-4-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.46719
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.40884054
• LogD (pH = 7.4): 1.9764374
• Log P: 4.3381586
• 摩尔折射率: 118.5507 cm^3
• 极化性: 47.47591 Å^3
• 极化表面积: 26.71 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: 3
• 质子供体: 1
• Log P: 4.38
• LOG S: -3.94
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5