(3R,4R)-1-(4-ethyl-5-methylpyrimidin-2-yl)-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol

• ChemBase编号: 337131
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: c1(N2C[C@H]([C@H](N3CCC(CC3)O)CC2)O)nc(c(cn1)C)CC
• Canonical SMILES: CCc1nc(ncc1C)N1CC[C@H]([C@@H](C1)O)N1CCC(CC1)O
• InChI: InChI=1S/C17H28N4O2/c1-3-14-12(2)10-18-17(19-14)21-9-6-15(16(23)11-21)20-7-4-13(22)5-8-20/h10,13,15-16,22-23H,3-9,11H2,1-2H3/t15-,16-/m1/s1
• InChIKey: XHQXFNBWNQVGQX-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(4-ethyl-5-methylpyrimidin-2-yl)-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-(4-ethyl-5-methylpyrimidin-2-yl)-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol
• 别名: (3'R*,4'R*)-1'-(4-ethyl-5-methyl-2-pyrimidinyl)-1,4'-bipiperidine-3',4-diol

理论计算性质

JChem

• Acid pKa: 14.160843
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.1012974
• LogD (pH = 7.4): -0.35863724
• Log P: 0.8364638
• 摩尔折射率: 91.629 cm^3
• 极化性: 34.779705 Å^3
• 极化表面积: 72.72 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: 2
• Log P: 1.3
• LOG S: -1.64
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 3