3-[(3R,4S)-1-{3-fluoro-7-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol

• ChemBase ID: 423090
• Molecular Formular: C21H29FN4O3
• Molecular Mass: 404.4783632
• Monoisotopic Mass: 404.22236903
• SMILES: c1(nc2n(c1F)ccc(c2)C)C(=O)N1C[C@H]([C@@H](N2CCOCC2)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)c1nc2n(c1F)ccc(c2)C
• InChI: InChI=1S/C21H29FN4O3/c1-15-4-7-26-18(13-15)23-19(20(26)22)21(28)25-6-5-17(16(14-25)3-2-10-27)24-8-11-29-12-9-24/h4,7,13,16-17,27H,2-3,5-6,8-12,14H2,1H3/t16-,17+/m1/s1
• InChIKey: XNTKDCOCTHQXBU-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-1-{3-fluoro-7-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• IUPAC Traditional name: 3-[(3R,4S)-1-{3-fluoro-7-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• Synonyms: 3-{(3R*,4S*)-1-[(3-fluoro-7-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-4-morpholin-4-ylpiperidin-3-yl}propan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.78565
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3144057
• LogD (pH = 7.4): 0.3436618
• Log P: 0.7283676
• Molar Refractivity: 109.721 cm^3
• Polarizability: 41.093933 Å^3
• Polar Surface Area: 70.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.19
• LOG S: -3.3
• Polar Surface Area: 70.31 Å^2
• Rotatable Bonds: 5