(1R,3S,5S)-8-{[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}-8-azabicyclo[3.2.1]octan-3-ol

• ChemBase ID: 530379
• Molecular Formular: C19H29N3O
• Molecular Mass: 315.45306
• Monoisotopic Mass: 315.23106256
• SMILES: N1(CC2(c3ncc(cc3)C)CCNCC2)[C@H]2C[C@@H](C[C@@H]1CC2)O
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2CC1(CCNCC1)c1ccc(cn1)C
• InChI: InChI=1S/C19H29N3O/c1-14-2-5-18(21-12-14)19(6-8-20-9-7-19)13-22-15-3-4-16(22)11-17(23)10-15/h2,5,12,15-17,20,23H,3-4,6-11,13H2,1H3/t15-,16+,17+
• InChIKey: IYVCWLZLHIYLIW-FVQHAEBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S,5S)-8-{[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}-8-azabicyclo[3.2.1]octan-3-ol
• IUPAC Traditional name: (1R,3S,5S)-8-{[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}-8-azabicyclo[3.2.1]octan-3-ol
• Synonyms: (3-endo)-8-{[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}-8-azabicyclo[3.2.1]octan-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.160779
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.281138
• LogD (pH = 7.4): -3.295898
• Log P: 1.3313237
• Molar Refractivity: 92.5736 cm^3
• Polarizability: 36.54803 Å^3
• Polar Surface Area: 48.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.4
• LOG S: -0.83
• Polar Surface Area: 48.39 Å^2
• Rotatable Bonds: 3