4-({3-[4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}methyl)-2,6-dimethylphenol

• ChemBase编号: 572715
• 分子式: C20H32N2O2
• 平均质量: 332.48028
• 单一同位素质量: 332.24637827
• SMILES: N1(C2CN(Cc3cc(c(c(c3)C)O)C)CCC2)CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)C1CCCN(C1)Cc1cc(C)c(c(c1)C)O
• InChI: InChI=1S/C20H32N2O2/c1-15-10-18(11-16(2)20(15)24)12-21-7-3-4-19(13-21)22-8-5-17(14-23)6-9-22/h10-11,17,19,23-24H,3-9,12-14H2,1-2H3
• InChIKey: SJYYMZVIQMNCHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({3-[4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}methyl)-2,6-dimethylphenol
• IUPAC传统名: 4-({3-[4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}methyl)-2,6-dimethylphenol
• 别名: 4-{[4-(hydroxymethyl)-1,3'-bipiperidin-1'-yl]methyl}-2,6-dimethylphenol

理论计算性质

JChem

• Acid pKa: 10.335764
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.89512545
• LogD (pH = 7.4): 0.59722203
• Log P: 2.5111895
• 摩尔折射率: 100.4366 cm^3
• 极化性: 38.78108 Å^3
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.53
• LOG S: -2.48
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 4