(3S,4S)-4-(3-methoxyphenyl)-1-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-ol

• ChemBase ID: 544608
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: n1(c(CN2C[C@H]([C@H](c3cc(OC)ccc3)CC2)O)ccc1)c1cnccc1
• Canonical SMILES: COc1cccc(c1)[C@@H]1CCN(C[C@H]1O)Cc1cccn1c1cccnc1
• InChI: InChI=1S/C22H25N3O2/c1-27-20-8-2-5-17(13-20)21-9-12-24(16-22(21)26)15-19-7-4-11-25(19)18-6-3-10-23-14-18/h2-8,10-11,13-14,21-22,26H,9,12,15-16H2,1H3/t21-,22+/m0/s1
• InChIKey: DYABBCVCBNZAAA-FCHUYYIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(3-methoxyphenyl)-1-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(3-methoxyphenyl)-1-{[1-(pyridin-3-yl)pyrrol-2-yl]methyl}piperidin-3-ol
• Synonyms: (3S*,4S*)-4-(3-methoxyphenyl)-1-[(1-pyridin-3-yl-1H-pyrrol-2-yl)methyl]piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.456673
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.18525489
• LogD (pH = 7.4): 1.6916837
• Log P: 2.6950579
• Molar Refractivity: 116.607 cm^3
• Polarizability: 41.928432 Å^3
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.13
• LOG S: -3.52
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 5