N-{[(3S,4S)-1-[(6-fluoroquinolin-2-yl)methyl]-3-hydroxypiperidin-4-yl]methyl}cyclopropanecarboxamide

• ChemBase ID: 678694
• Molecular Formular: C20H24FN3O2
• Molecular Mass: 357.4218632
• Monoisotopic Mass: 357.18525524
• SMILES: n1c2c(cc(cc2)F)ccc1CN1C[C@H]([C@H](CNC(=O)C2CC2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1CNC(=O)C1CC1)Cc1ccc2c(n1)ccc(c2)F
• InChI: InChI=1S/C20H24FN3O2/c21-16-4-6-18-14(9-16)3-5-17(23-18)11-24-8-7-15(19(25)12-24)10-22-20(26)13-1-2-13/h3-6,9,13,15,19,25H,1-2,7-8,10-12H2,(H,22,26)/t15-,19+/m0/s1
• InChIKey: RORVVKSWXDNDNI-HNAYVOBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(3S,4S)-1-[(6-fluoroquinolin-2-yl)methyl]-3-hydroxypiperidin-4-yl]methyl}cyclopropanecarboxamide
• IUPAC Traditional name: N-{[(3S,4S)-1-[(6-fluoroquinolin-2-yl)methyl]-3-hydroxypiperidin-4-yl]methyl}cyclopropanecarboxamide
• Synonyms: N-({(3S*,4S*)-1-[(6-fluoroquinolin-2-yl)methyl]-3-hydroxypiperidin-4-yl}methyl)cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.50509
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.34967104
• LogD (pH = 7.4): 1.2385626
• Log P: 1.5335456
• Molar Refractivity: 96.5217 cm^3
• Polarizability: 38.74178 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.46
• LOG S: -2.2
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 5