3-fluoro-4-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyridine

• ChemBase ID: 711392
• Molecular Formular: C17H21FN4O2
• Molecular Mass: 332.3726432
• Monoisotopic Mass: 332.16485415
• SMILES: C(=O)(N1CC(c2n(ccn2)CCOC)CCC1)c1c(F)cncc1
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)c1ccncc1F
• InChI: InChI=1S/C17H21FN4O2/c1-24-10-9-21-8-6-20-16(21)13-3-2-7-22(12-13)17(23)14-4-5-19-11-15(14)18/h4-6,8,11,13H,2-3,7,9-10,12H2,1H3
• InChIKey: QBIXSNCAYUDAKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyridine
• IUPAC Traditional name: 3-fluoro-4-{3-[1-(2-methoxyethyl)imidazol-2-yl]piperidine-1-carbonyl}pyridine
• Synonyms: 3-fluoro-4-({3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.1445414
• LogD (pH = 7.4): 0.7753515
• Log P: 0.80317265
• Molar Refractivity: 87.9672 cm^3
• Polarizability: 33.016193 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -1.01
• LOG S: -2.07
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 5