5-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]pyridin-2-amine

• ChemBase ID: 775922
• Molecular Formular: C18H18FN5O
• Molecular Mass: 339.3668232
• Monoisotopic Mass: 339.14953844
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)c2cnc(cc2)N)CCCC1
• Canonical SMILES: Nc1ccc(cn1)C(=O)N1CCCCC1c1[nH]c2c(n1)cc(cc2)F
• InChI: InChI=1S/C18H18FN5O/c19-12-5-6-13-14(9-12)23-17(22-13)15-3-1-2-8-24(15)18(25)11-4-7-16(20)21-10-11/h4-7,9-10,15H,1-3,8H2,(H2,20,21)(H,22,23)
• InChIKey: YPASJPPCEBIMKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.467014
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.815485
• LogD (pH = 7.4): 2.103495
• Log P: 2.1080196
• Molar Refractivity: 92.7406 cm^3
• Polarizability: 35.449547 Å^3
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.75
• LOG S: -3.17
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 2