3-[(3R,4S)-4-(dimethylamino)-1-(2,4-dimethylpyrimidine-5-carbonyl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 537778
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: C(=O)(c1c(nc(nc1)C)C)N1C[C@H]([C@H](CC1)N(C)C)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N(C)C)C(=O)c1cnc(nc1C)C
• InChI: InChI=1S/C17H28N4O2/c1-12-15(10-18-13(2)19-12)17(23)21-8-7-16(20(3)4)14(11-21)6-5-9-22/h10,14,16,22H,5-9,11H2,1-4H3/t14-,16+/m1/s1
• InChIKey: UBAMSGQERGQTAB-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(dimethylamino)-1-(2,4-dimethylpyrimidine-5-carbonyl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-4-(dimethylamino)-1-(2,4-dimethylpyrimidine-5-carbonyl)piperidin-3-yl]propan-1-ol
• 别名: 3-{(3R*,4S*)-4-(dimethylamino)-1-[(2,4-dimethylpyrimidin-5-yl)carbonyl]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): -3.6230183
• LogD (pH = 7.4): -2.5493073
• Log P: -0.046116985
• 摩尔折射率: 91.8082 cm^3
• 极化性: 34.746082 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: -0.95
• LOG S: -2.04
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5