(3S,4R)-3-ethyl-1-(5-ethyl-2-methylpyrimidin-4-yl)-4-methylpiperidin-4-ol

• ChemBase编号: 792746
• 分子式: C15H25N3O
• 平均质量: 263.3785
• 单一同位素质量: 263.19976244
• SMILES: c1(N2C[C@@H]([C@@](CC2)(O)C)CC)nc(ncc1CC)C
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)c1nc(C)ncc1CC
• InChI: InChI=1S/C15H25N3O/c1-5-12-9-16-11(3)17-14(12)18-8-7-15(4,19)13(6-2)10-18/h9,13,19H,5-8,10H2,1-4H3/t13-,15+/m0/s1
• InChIKey: DHQFEJZQLDDQTD-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-ethyl-1-(5-ethyl-2-methylpyrimidin-4-yl)-4-methylpiperidin-4-ol
• IUPAC传统名: (3S,4R)-3-ethyl-1-(5-ethyl-2-methylpyrimidin-4-yl)-4-methylpiperidin-4-ol
• 别名: (3S*,4R*)-3-ethyl-1-(5-ethyl-2-methylpyrimidin-4-yl)-4-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.708243
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0480368
• LogD (pH = 7.4): 2.6818376
• Log P: 2.7016013
• 摩尔折射率: 79.1109 cm^3
• 极化性: 29.66602 Å^3
• 极化表面积: 49.25 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: 3
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.29
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 3