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

• ChemBase ID: 364008
• Molecular Formular: C18H21FN2O2
• Molecular Mass: 316.3699432
• Monoisotopic Mass: 316.15870614
• SMILES: N1(Cc2c(F)cncc2)C[C@H]([C@H](c2cc(OC)ccc2)CC1)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CCN(C[C@H]1O)Cc1ccncc1F
• InChI: InChI=1S/C18H21FN2O2/c1-23-15-4-2-3-13(9-15)16-6-8-21(12-18(16)22)11-14-5-7-20-10-17(14)19/h2-5,7,9-10,16,18,22H,6,8,11-12H2,1H3/t16-,18+/m0/s1
• InChIKey: SJQOCJDDINNBGU-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.456738
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1900992E-4
• LogD (pH = 7.4): 1.6221462
• Log P: 1.9562402
• Molar Refractivity: 87.1935 cm^3
• Polarizability: 33.5828 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.12
• LOG S: -2.31
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 4