N-[(3R,4R)-1-[(6-fluoroquinolin-2-yl)methyl]-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide

• ChemBase ID: 535920
• Molecular Formular: C20H20FN5O2
• Molecular Mass: 381.4035032
• Monoisotopic Mass: 381.16010313
• SMILES: C(=O)(N[C@H]1[C@@H](CN(Cc2nc3c(cc(cc3)F)cc2)CC1)O)c1nccnc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cnccn1)Cc1ccc2c(n1)ccc(c2)F
• InChI: InChI=1S/C20H20FN5O2/c21-14-2-4-16-13(9-14)1-3-15(24-16)11-26-8-5-17(19(27)12-26)25-20(28)18-10-22-6-7-23-18/h1-4,6-7,9-10,17,19,27H,5,8,11-12H2,(H,25,28)/t17-,19-/m1/s1
• InChIKey: XAWFLRHNMVCWIQ-IEBWSBKVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.504036
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.95779794
• LogD (pH = 7.4): 0.32528186
• Log P: 0.4408807
• Molar Refractivity: 100.1236 cm^3
• Polarizability: 39.71156 Å^3
• Polar Surface Area: 91.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.02
• LOG S: -3.27
• Polar Surface Area: 91.24 Å^2
• Rotatable Bonds: 4