4-(5-methylpyridin-2-yl)-1-[(2,4,6-trimethylphenyl)methyl]piperidin-4-ol

• ChemBase编号: 819063
• 分子式: C21H28N2O
• 平均质量: 324.45982
• 单一同位素质量: 324.22016353
• SMILES: c1(c(cc(cc1C)C)C)CN1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)Cc1c(C)cc(cc1C)C
• InChI: InChI=1S/C21H28N2O/c1-15-5-6-20(22-13-15)21(24)7-9-23(10-8-21)14-19-17(3)11-16(2)12-18(19)4/h5-6,11-13,24H,7-10,14H2,1-4H3
• InChIKey: UPLCYKUIQVSSIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methylpyridin-2-yl)-1-[(2,4,6-trimethylphenyl)methyl]piperidin-4-ol
• IUPAC传统名: 4-(5-methylpyridin-2-yl)-1-[(2,4,6-trimethylphenyl)methyl]piperidin-4-ol
• 别名: 1-(mesitylmethyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.399294
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9033563
• LogD (pH = 7.4): 2.513846
• Log P: 4.1028075
• 摩尔折射率: 100.4631 cm^3
• 极化性: 38.571716 Å^3
• 极化表面积: 36.36 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: 2.58
• LOG S: -2.76
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 3