3-fluoro-5-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyridine

• ChemBase ID: 696305
• Molecular Formular: C20H20FN5O
• Molecular Mass: 365.4041032
• Monoisotopic Mass: 365.16518851
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2cc(F)cnc2)CC1)Cc1cnccc1
• Canonical SMILES: Fc1cncc(c1)C(=O)N1CCC(CC1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C20H20FN5O/c21-18-10-17(12-23-13-18)20(27)25-7-3-16(4-8-25)19-24-6-9-26(19)14-15-2-1-5-22-11-15/h1-2,5-6,9-13,16H,3-4,7-8,14H2
• InChIKey: GSMNIAQNXPEKGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-5-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyridine
• IUPAC Traditional name: 3-fluoro-5-{4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}pyridine
• Synonyms: 3-fluoro-5-({4-[1-(3-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.37225994
• LogD (pH = 7.4): 1.1702082
• Log P: 1.2010413
• Molar Refractivity: 99.5334 cm^3
• Polarizability: 37.292328 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.06
• LOG S: -1.82
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4