(3R,4S)-3,4-dimethyl-1-(2-methylpyrimidine-5-carbonyl)piperidin-4-ol

• ChemBase编号: 721604
• 分子式: C13H19N3O2
• 平均质量: 249.30886
• 单一同位素质量: 249.14772686
• SMILES: N1(C(=O)c2cnc(nc2)C)C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: Cc1ncc(cn1)C(=O)N1CC[C@]([C@@H](C1)C)(C)O
• InChI: InChI=1S/C13H19N3O2/c1-9-8-16(5-4-13(9,3)18)12(17)11-6-14-10(2)15-7-11/h6-7,9,18H,4-5,8H2,1-3H3/t9-,13+/m1/s1
• InChIKey: PNSGBXKUKACRKT-RNCFNFMXSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-3,4-dimethyl-1-(2-methylpyrimidine-5-carbonyl)piperidin-4-ol
• IUPAC传统名: (3R,4S)-3,4-dimethyl-1-(2-methylpyrimidine-5-carbonyl)piperidin-4-ol
• 别名: (3R*,4S*)-3,4-dimethyl-1-[(2-methylpyrimidin-5-yl)carbonyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.716353
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.21863519
• LogD (pH = 7.4): -0.21861716
• Log P: -0.2186169
• 摩尔折射率: 68.9974 cm^3
• 极化性: 25.947926 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.71
• LOG S: -1.72
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 1