(3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-3-ol

• ChemBase编号: 572663
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: c1(N2C[C@H]([C@H](N3CCC(CC3)O)CC2)O)nc(ncc1CCC)C
• Canonical SMILES: CCCc1cnc(nc1N1CC[C@H]([C@@H](C1)O)N1CCC(CC1)O)C
• InChI: InChI=1S/C18H30N4O2/c1-3-4-14-11-19-13(2)20-18(14)22-10-7-16(17(24)12-22)21-8-5-15(23)6-9-21/h11,15-17,23-24H,3-10,12H2,1-2H3/t16-,17-/m1/s1
• InChIKey: VQBHJVCBOVCIAZ-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.163328
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.2252138
• LogD (pH = 7.4): 0.08087832
• Log P: 1.3950111
• 摩尔折射率: 96.6045 cm^3
• 极化性: 36.61565 Å^3
• 极化表面积: 72.72 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: 2
• Log P: 0.43
• LOG S: -1.0
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 4