2-methyl-5-[4-(2-methylpyrimidin-4-yl)piperidine-1-carbonyl]phenol

• ChemBase编号: 784446
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: C(=O)(N1CCC(c2nc(ncc2)C)CC1)c1cc(c(cc1)C)O
• Canonical SMILES: Cc1nccc(n1)C1CCN(CC1)C(=O)c1ccc(c(c1)O)C
• InChI: InChI=1S/C18H21N3O2/c1-12-3-4-15(11-17(12)22)18(23)21-9-6-14(7-10-21)16-5-8-19-13(2)20-16/h3-5,8,11,14,22H,6-7,9-10H2,1-2H3
• InChIKey: HEKDVORTUHSOQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[4-(2-methylpyrimidin-4-yl)piperidine-1-carbonyl]phenol
• IUPAC传统名: 2-methyl-5-[4-(2-methylpyrimidin-4-yl)piperidine-1-carbonyl]phenol
• 别名: 2-methyl-5-{[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]carbonyl}phenol

理论计算性质

JChem

• Acid pKa: 9.197866
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4423077
• LogD (pH = 7.4): 2.4358609
• Log P: 2.4426987
• 摩尔折射率: 89.6283 cm^3
• 极化性: 33.578705 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.82
• LOG S: -1.59
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 2