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

• ChemBase编号: 830766
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: c1(nc(nc(c1)C1CCN(C(=O)CCO)CC1)C)N1CCOCC1
• Canonical SMILES: OCCC(=O)N1CCC(CC1)c1cc(nc(n1)C)N1CCOCC1
• InChI: InChI=1S/C17H26N4O3/c1-13-18-15(12-16(19-13)20-7-10-24-11-8-20)14-2-5-21(6-3-14)17(23)4-9-22/h12,14,22H,2-11H2,1H3
• InChIKey: ZDMMUTLNVVGNFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.771119
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.023081556
• LogD (pH = 7.4): 0.40918145
• Log P: 0.41723204
• 摩尔折射率: 92.1539 cm^3
• 极化性: 34.642452 Å^3
• 极化表面积: 78.79 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: -0.68
• LOG S: -2.37
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 4