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

• ChemBase编号: 484690
• 分子式: C23H30N2O
• 平均质量: 350.4971
• 单一同位素质量: 350.23581359
• SMILES: N1(C2CCN(c3cc(c4c(C)cccc4)ccc3)CC2)CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)C1CCN(CC1)c1cccc(c1)c1ccccc1C
• InChI: InChI=1S/C23H30N2O/c1-18-6-2-3-10-23(18)19-7-4-8-21(16-19)24-14-11-20(12-15-24)25-13-5-9-22(26)17-25/h2-4,6-8,10,16,20,22,26H,5,9,11-15,17H2,1H3
• InChIKey: LNLYLJOAPVAXJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.88598
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.66118807
• LogD (pH = 7.4): 1.9913101
• Log P: 4.044205
• 摩尔折射率: 109.6186 cm^3
• 极化性: 43.377197 Å^3
• 极化表面积: 26.71 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: 2
• 质子供体: 1
• Log P: 4.35
• LOG S: -4.46
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 3