(3S,4R)-1-(2-aminopyridine-4-carbonyl)-3-benzyl-4-methylpiperidin-4-ol

• ChemBase ID: 419212
• Molecular Formular: C19H23N3O2
• Molecular Mass: 325.40482
• Monoisotopic Mass: 325.17902699
• SMILES: N1(C(=O)c2cc(ncc2)N)C[C@@H]([C@@](CC1)(O)C)Cc1ccccc1
• Canonical SMILES: Nc1nccc(c1)C(=O)N1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O
• InChI: InChI=1S/C19H23N3O2/c1-19(24)8-10-22(18(23)15-7-9-21-17(20)12-15)13-16(19)11-14-5-3-2-4-6-14/h2-7,9,12,16,24H,8,10-11,13H2,1H3,(H2,20,21)/t16-,19+/m0/s1
• InChIKey: QDPDTOOPZWYTDM-QFBILLFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(2-aminopyridine-4-carbonyl)-3-benzyl-4-methylpiperidin-4-ol
• IUPAC Traditional name: (3S,4R)-1-(2-aminopyridine-4-carbonyl)-3-benzyl-4-methylpiperidin-4-ol
• Synonyms: (3S*,4R*)-1-(2-aminoisonicotinoyl)-3-benzyl-4-methylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.696449
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3539838
• LogD (pH = 7.4): 1.4736505
• Log P: 1.4754299
• Molar Refractivity: 95.2617 cm^3
• Polarizability: 35.777504 Å^3
• Polar Surface Area: 79.45 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: 1.54
• LOG S: -2.89
• Polar Surface Area: 79.45 Å^2
• Rotatable Bonds: 3