(3R,4R)-4-ethyl-1-(4-propylpyrimidine-5-carbonyl)piperidine-3,4-diol

• ChemBase编号: 791964
• 分子式: C15H23N3O3
• 平均质量: 293.36142
• 单一同位素质量: 293.17394161
• SMILES: C(=O)(N1C[C@H]([C@@](CC1)(O)CC)O)c1c(ncnc1)CCC
• Canonical SMILES: CCCc1ncncc1C(=O)N1CC[C@]([C@@H](C1)O)(O)CC
• InChI: InChI=1S/C15H23N3O3/c1-3-5-12-11(8-16-10-17-12)14(20)18-7-6-15(21,4-2)13(19)9-18/h8,10,13,19,21H,3-7,9H2,1-2H3/t13-,15-/m1/s1
• InChIKey: NQLMTCBWUMXPEF-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-ethyl-1-(4-propylpyrimidine-5-carbonyl)piperidine-3,4-diol
• IUPAC传统名: (3R,4R)-4-ethyl-1-(4-propylpyrimidine-5-carbonyl)piperidine-3,4-diol
• 别名: (3R*,4R*)-4-ethyl-1-[(4-propylpyrimidin-5-yl)carbonyl]piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.381536
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.05505052
• LogD (pH = 7.4): 0.055065885
• Log P: 0.055066537
• 摩尔折射率: 79.3971 cm^3
• 极化性: 30.266462 Å^3
• 极化表面积: 86.55 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: -0.14
• LOG S: -2.53
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 4