3-{4-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}propan-1-ol

• ChemBase编号: 757160
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: c1(nc(nc(c1)C1CCN(CC1)CCCO)C)N1CCOCC1
• Canonical SMILES: OCCCN1CCC(CC1)c1cc(nc(n1)C)N1CCOCC1
• InChI: InChI=1S/C17H28N4O2/c1-14-18-16(13-17(19-14)21-8-11-23-12-9-21)15-3-6-20(7-4-15)5-2-10-22/h13,15,22H,2-12H2,1H3
• InChIKey: AAICGVZBBZPJAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}propan-1-ol
• IUPAC传统名: 3-{4-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}propan-1-ol
• 别名: 3-{4-[2-methyl-6-(4-morpholinyl)-4-pyrimidinyl]-1-piperidinyl}-1-propanol

理论计算性质

JChem

• Acid pKa: 15.933373
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2195976
• LogD (pH = 7.4): -0.27182984
• Log P: 1.0969342
• 摩尔折射率: 92.6388 cm^3
• 极化性: 34.846676 Å^3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.78
• LOG S: 0.14
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 5