3-{[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}pyridin-2-amine

• ChemBase ID: 822750
• Molecular Formular: C18H20FN5
• Molecular Mass: 325.3833032
• Monoisotopic Mass: 325.17027389
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(Cc2c(nccc2)N)CCCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCCN1Cc1cccnc1N
• InChI: InChI=1S/C18H20FN5/c19-13-6-7-14-15(10-13)23-18(22-14)16-5-1-2-9-24(16)11-12-4-3-8-21-17(12)20/h3-4,6-8,10,16H,1-2,5,9,11H2,(H2,20,21)(H,22,23)
• InChIKey: QSOXNHIMYCUVMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}pyridin-2-amine
• IUPAC Traditional name: 3-{[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}pyridin-2-amine
• Synonyms: 3-{[2-(5-fluoro-1H-benzimidazol-2-yl)-1-piperidinyl]methyl}-2-pyridinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.477286
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4965247
• LogD (pH = 7.4): 2.6735241
• Log P: 2.7514238
• Molar Refractivity: 92.4115 cm^3
• Polarizability: 35.970486 Å^3
• Polar Surface Area: 70.83 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: 2.3
• LOG S: -2.53
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 3