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

• ChemBase编号: 515885
• 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(CC(O)C)CC1)C)N1CCOCC1
• Canonical SMILES: CC(CN1CCC(CC1)c1cc(nc(n1)C)N1CCOCC1)O
• InChI: InChI=1S/C17H28N4O2/c1-13(22)12-20-5-3-15(4-6-20)16-11-17(19-14(2)18-16)21-7-9-23-10-8-21/h11,13,15,22H,3-10,12H2,1-2H3
• InChIKey: VEUFGTMJALUZNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.287657
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8795195
• LogD (pH = 7.4): 0.06548945
• Log P: 1.4343733
• 摩尔折射率: 92.1922 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.16
• LOG S: -0.67
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 4