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

• ChemBase ID: 392181
• Molecular Formular: C17H25N3O2
• Molecular Mass: 303.3993
• Monoisotopic Mass: 303.19467706
• SMILES: N1(C(=O)c2cc(ncc2)NC)C[C@H]([C@@](CC1)(C1CCC1)O)C
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CC[C@@]([C@@H](C1)C)(O)C1CCC1
• InChI: InChI=1S/C17H25N3O2/c1-12-11-20(9-7-17(12,22)14-4-3-5-14)16(21)13-6-8-19-15(10-13)18-2/h6,8,10,12,14,22H,3-5,7,9,11H2,1-2H3,(H,18,19)/t12-,17+/m1/s1
• InChIKey: GKTXUQLJZPKHCJ-PXAZEXFGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.279447
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9779887
• LogD (pH = 7.4): 1.0658463
• Log P: 1.0670993
• Molar Refractivity: 87.8535 cm^3
• Polarizability: 32.82857 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.39
• LOG S: -2.6
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 3