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

• ChemBase编号: 492962
• 分子式: C16H27N3O2
• 平均质量: 293.40448
• 单一同位素质量: 293.21032712
• SMILES: c1(N2C[C@H]([C@@](CC2)(CCOC)O)C)nc(c(cn1)C)CC
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)c1ncc(c(n1)CC)C
• InChI: InChI=1S/C16H27N3O2/c1-5-14-12(2)10-17-15(18-14)19-8-6-16(20,7-9-21-4)13(3)11-19/h10,13,20H,5-9,11H2,1-4H3/t13-,16-/m1/s1
• InChIKey: GJFPQNVYJACUMJ-CZUORRHYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.403942
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9073027
• LogD (pH = 7.4): 1.9159178
• Log P: 1.9160289
• 摩尔折射率: 85.2957 cm^3
• 极化性: 32.208157 Å^3
• 极化表面积: 58.48 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: 4
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.54
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 5