(3R,4R)-1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol

• ChemBase编号: 565305
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(N2C[C@H]([C@H](N3CCC(CC3)O)CC2)O)nc(c2c(nc(cc2)C)C)ccn1
• Canonical SMILES: OC1CCN(CC1)[C@@H]1CCN(C[C@H]1O)c1nccc(n1)c1ccc(nc1C)C
• InChI: InChI=1S/C21H29N5O2/c1-14-3-4-17(15(2)23-14)18-5-9-22-21(24-18)26-12-8-19(20(28)13-26)25-10-6-16(27)7-11-25/h3-5,9,16,19-20,27-28H,6-8,10-13H2,1-2H3/t19-,20-/m1/s1
• InChIKey: VJCRPYJNNVVOAI-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol
• 别名: (3'R*,4'R*)-1'-[4-(2,6-dimethyl-3-pyridinyl)-2-pyrimidinyl]-1,4'-bipiperidine-3',4-diol

理论计算性质

JChem

• Acid pKa: 14.160842
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.8317215
• LogD (pH = 7.4): -0.6157038
• Log P: 0.56927997
• 摩尔折射率: 109.1597 cm^3
• 极化性: 42.982872 Å^3
• 极化表面积: 85.61 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: 6
• 质子供体: 2
• Log P: 1.38
• LOG S: -2.17
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 3