2-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-6-phenylpyridine-3-carboxylic acid

• ChemBase ID: 558493
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: c1(c(C(=O)O)ccc(n1)c1ccccc1)N1C[C@@H]([C@@H](CC1)N)OC
• Canonical SMILES: CO[C@H]1CN(CC[C@H]1N)c1nc(ccc1C(=O)O)c1ccccc1
• InChI: InChI=1S/C18H21N3O3/c1-24-16-11-21(10-9-14(16)19)17-13(18(22)23)7-8-15(20-17)12-5-3-2-4-6-12/h2-8,14,16H,9-11,19H2,1H3,(H,22,23)/t14-,16+/m1/s1
• InChIKey: LYQBSSYJQFMPGH-ZBFHGGJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-6-phenylpyridine-3-carboxylic acid
• IUPAC Traditional name: 2-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-6-phenylpyridine-3-carboxylic acid
• Synonyms: 2-[(3S*,4R*)-4-amino-3-methoxypiperidin-1-yl]-6-phenylnicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.7193918
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.40170804
• LogD (pH = 7.4): 0.036065307
• Log P: 0.030219534
• Molar Refractivity: 91.8937 cm^3
• Polarizability: 36.383347 Å^3
• Polar Surface Area: 88.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.05
• LOG S: -2.48
• Polar Surface Area: 88.68 Å^2
• Rotatable Bonds: 4