(3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}piperidin-3-ol

• ChemBase编号: 378963
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: N1([C@H]2[C@@H](CN(Cc3cnc(nc3)c3ccc(cc3)OC)CC2)O)CCC(CC1)O
• Canonical SMILES: COc1ccc(cc1)c1ncc(cn1)CN1CC[C@H]([C@@H](C1)O)N1CCC(CC1)O
• InChI: InChI=1S/C22H30N4O3/c1-29-19-4-2-17(3-5-19)22-23-12-16(13-24-22)14-25-9-8-20(21(28)15-25)26-10-6-18(27)7-11-26/h2-5,12-13,18,20-21,27-28H,6-11,14-15H2,1H3/t20-,21-/m1/s1
• InChIKey: FBWLSDLAZXESNC-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}piperidin-3-ol
• 别名: (3'R*,4'R*)-1'-{[2-(4-methoxyphenyl)-5-pyrimidinyl]methyl}-1,4'-bipiperidine-3',4-diol

理论计算性质

JChem

• Acid pKa: 14.177844
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.188099
• LogD (pH = 7.4): -1.0717872
• Log P: 0.8051829
• 摩尔折射率: 123.4118 cm^3
• 极化性: 44.416985 Å^3
• 极化表面积: 81.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.37
• LOG S: -1.61
• 极化表面积: 81.95 Å^2
• 可自由旋转的化学键: 4