(3R,4S)-3,4-dimethyl-1-[2-(methylamino)pyridine-4-carbonyl]piperidin-4-ol

• ChemBase编号: 734007
• 分子式: C14H21N3O2
• 平均质量: 263.33544
• 单一同位素质量: 263.16337693
• SMILES: N1(C(=O)c2cc(ncc2)NC)C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CC[C@]([C@@H](C1)C)(C)O
• InChI: InChI=1S/C14H21N3O2/c1-10-9-17(7-5-14(10,2)19)13(18)11-4-6-16-12(8-11)15-3/h4,6,8,10,19H,5,7,9H2,1-3H3,(H,15,16)/t10-,14+/m1/s1
• InChIKey: LCQALQBORULLDO-YGRLFVJLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-3,4-dimethyl-1-[2-(methylamino)pyridine-4-carbonyl]piperidin-4-ol
• IUPAC传统名: (3R,4S)-3,4-dimethyl-1-[2-(methylamino)pyridine-4-carbonyl]piperidin-4-ol
• 别名: (3R*,4S*)-3,4-dimethyl-1-[2-(methylamino)isonicotinoyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.716353
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.10965053
• LogD (pH = 7.4): 0.19750844
• Log P: 0.1987613
• 摩尔折射率: 76.0591 cm^3
• 极化性: 28.038588 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.46
• LOG S: -1.51
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 2