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

• ChemBase ID: 734007
• Molecular Formular: C14H21N3O2
• Molecular Mass: 263.33544
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-3,4-dimethyl-1-[2-(methylamino)pyridine-4-carbonyl]piperidin-4-ol
• IUPAC Traditional name: (3R,4S)-3,4-dimethyl-1-[2-(methylamino)pyridine-4-carbonyl]piperidin-4-ol
• Synonyms: (3R*,4S*)-3,4-dimethyl-1-[2-(methylamino)isonicotinoyl]piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.716353
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.10965053
• LogD (pH = 7.4): 0.19750844
• Log P: 0.1987613
• Molar Refractivity: 76.0591 cm^3
• Polarizability: 28.038588 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.46
• LOG S: -1.51
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 2