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

• ChemBase编号: 497363
• 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)[C@@H](O)C)CC1)C)N1CCOCC1
• Canonical SMILES: O=C(N1CCC(CC1)c1cc(nc(n1)C)N1CCOCC1)[C@@H](O)C
• InChI: InChI=1S/C17H26N4O3/c1-12(22)17(23)21-5-3-14(4-6-21)15-11-16(19-13(2)18-15)20-7-9-24-10-8-20/h11-12,14,22H,3-10H2,1-2H3/t12-/m0/s1
• InChIKey: XLBLNPXCIQHFSZ-LBPRGKRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.475158
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.3567865
• LogD (pH = 7.4): 0.7428964
• Log P: 0.7509475
• 摩尔折射率: 91.9484 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: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.5
• LOG S: -2.52
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 3