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

• ChemBase编号: 856167
• 分子式: C21H35N5O2
• 平均质量: 389.5349
• 单一同位素质量: 389.27907539
• SMILES: n1c(nc(cc1N1C[C@H]([C@H](N2CCC(CC2)O)CC1)O)CC)N1CCCCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCCCC1)N1CC[C@H]([C@@H](C1)O)N1CCC(CC1)O
• InChI: InChI=1S/C21H35N5O2/c1-2-16-14-20(23-21(22-16)25-9-4-3-5-10-25)26-13-8-18(19(28)15-26)24-11-6-17(27)7-12-24/h14,17-19,27-28H,2-13,15H2,1H3/t18-,19-/m1/s1
• InChIKey: IMOSAFWLDHBGDL-RTBURBONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.163341
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.726929
• LogD (pH = 7.4): 0.26945883
• Log P: 1.8759099
• 摩尔折射率: 113.4719 cm^3
• 极化性: 42.62796 Å^3
• 极化表面积: 75.96 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: 2.02
• LOG S: -2.76
• 极化表面积: 75.96 Å^2
• 可自由旋转的化学键: 4