3-[(3R,4S)-4-(dimethylamino)-1-(2-methylpyrimidin-4-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 850868
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: N1(c2nc(ncc2)C)C[C@H]([C@H](CC1)N(C)C)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N(C)C)c1ccnc(n1)C
• InChI: InChI=1S/C15H26N4O/c1-12-16-8-6-15(17-12)19-9-7-14(18(2)3)13(11-19)5-4-10-20/h6,8,13-14,20H,4-5,7,9-11H2,1-3H3/t13-,14+/m1/s1
• InChIKey: ZSNLPCCIBRKNNT-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(dimethylamino)-1-(2-methylpyrimidin-4-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-4-(dimethylamino)-1-(2-methylpyrimidin-4-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-4-(dimethylamino)-1-(2-methylpyrimidin-4-yl)piperidin-3-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.099097
• LogD (pH = 7.4): -1.2961733
• Log P: 1.333088
• 摩尔折射率: 83.087 cm^3
• 极化性: 31.270374 Å^3
• 极化表面积: 52.49 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: 0.18
• LOG S: -0.38
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5