{4-[6-methyl-2-(piperidin-1-yl)pyrimidin-4-yl]phenyl}methanol

• ChemBase编号: 759565
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: c1(nc(cc(n1)C)c1ccc(cc1)CO)N1CCCCC1
• Canonical SMILES: OCc1ccc(cc1)c1cc(C)nc(n1)N1CCCCC1
• InChI: InChI=1S/C17H21N3O/c1-13-11-16(15-7-5-14(12-21)6-8-15)19-17(18-13)20-9-3-2-4-10-20/h5-8,11,21H,2-4,9-10,12H2,1H3
• InChIKey: ANDBNRAXCMNQOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[6-methyl-2-(piperidin-1-yl)pyrimidin-4-yl]phenyl}methanol
• IUPAC传统名: {4-[6-methyl-2-(piperidin-1-yl)pyrimidin-4-yl]phenyl}methanol
• 别名: {4-[6-methyl-2-(1-piperidinyl)-4-pyrimidinyl]phenyl}methanol

理论计算性质

JChem

• Acid pKa: 14.942628
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0445168
• LogD (pH = 7.4): 3.0835066
• Log P: 3.0840275
• 摩尔折射率: 85.4105 cm^3
• 极化性: 33.348663 Å^3
• 极化表面积: 49.25 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: 3.35
• LOG S: -4.12
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 3