(3S,4S)-1-[(2-aminopyridin-3-yl)methyl]-4-(3-methoxyphenyl)piperidin-3-ol

• ChemBase ID: 670747
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: c1(c(nccc1)N)CN1C[C@H]([C@H](c2cc(OC)ccc2)CC1)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CCN(C[C@H]1O)Cc1cccnc1N
• InChI: InChI=1S/C18H23N3O2/c1-23-15-6-2-4-13(10-15)16-7-9-21(12-17(16)22)11-14-5-3-8-20-18(14)19/h2-6,8,10,16-17,22H,7,9,11-12H2,1H3,(H2,19,20)/t16-,17+/m0/s1
• InChIKey: MMPPXZYDXGOAIA-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[(2-aminopyridin-3-yl)methyl]-4-(3-methoxyphenyl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-[(2-aminopyridin-3-yl)methyl]-4-(3-methoxyphenyl)piperidin-3-ol
• Synonyms: (3S*,4S*)-1-[(2-aminopyridin-3-yl)methyl]-4-(3-methoxyphenyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.456741
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.995755
• LogD (pH = 7.4): 0.8151666
• Log P: 1.5790697
• Molar Refractivity: 91.991 cm^3
• Polarizability: 35.065155 Å^3
• Polar Surface Area: 71.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.52
• LOG S: -1.77
• Polar Surface Area: 71.61 Å^2
• Rotatable Bonds: 4