[(3R,5R)-5-[(dimethylamino)methyl]-1-(2-ethylpyrimidine-5-carbonyl)piperidin-3-yl]methanol

• ChemBase编号: 789742
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: N1(C(=O)c2cnc(nc2)CC)C[C@H](C[C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN(C)C)CN(C1)C(=O)c1cnc(nc1)CC
• InChI: InChI=1S/C16H26N4O2/c1-4-15-17-6-14(7-18-15)16(22)20-9-12(8-19(2)3)5-13(10-20)11-21/h6-7,12-13,21H,4-5,8-11H2,1-3H3/t12-,13-/m1/s1
• InChIKey: JAOXKOQJQVNQCB-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,5R)-5-[(dimethylamino)methyl]-1-(2-ethylpyrimidine-5-carbonyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3R,5R)-5-[(dimethylamino)methyl]-1-(2-ethylpyrimidine-5-carbonyl)piperidin-3-yl]methanol
• 别名: {(3R*,5R*)-5-[(dimethylamino)methyl]-1-[(2-ethylpyrimidin-5-yl)carbonyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.430059
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5067844
• LogD (pH = 7.4): -2.1206357
• Log P: -0.02005576
• 摩尔折射率: 87.3172 cm^3
• 极化性: 32.984238 Å^3
• 极化表面积: 69.56 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: 5
• 质子供体: 1
• Log P: -1.41
• LOG S: -2.45
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5