2-[4-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase ID: 359573
• Molecular Formular: C21H22FN5O
• Molecular Mass: 379.4306832
• Monoisotopic Mass: 379.18083857
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)N)N1CCC(c2nc3c([nH]2)ccc(c3)F)CC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCN(CC1)c1nc2CCCc2cc1C(=O)N
• InChI: InChI=1S/C21H22FN5O/c22-14-4-5-17-18(11-14)25-20(24-17)12-6-8-27(9-7-12)21-15(19(23)28)10-13-2-1-3-16(13)26-21/h4-5,10-12H,1-3,6-9H2,(H2,23,28)(H,24,25)
• InChIKey: INKINMNGFNLJGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC Traditional name: 2-[4-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• Synonyms: 2-[4-(5-fluoro-1H-benzimidazol-2-yl)-1-piperidinyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.4481945
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8130686
• LogD (pH = 7.4): 2.9776628
• Log P: 3.0120437
• Molar Refractivity: 105.5428 cm^3
• Polarizability: 40.011456 Å^3
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.95
• LOG S: -4.49
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 3