1-{3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine

• ChemBase ID: 708379
• Molecular Formular: C20H23FN6O
• Molecular Mass: 382.4346232
• Monoisotopic Mass: 382.19173761
• SMILES: c1(c(n2c(n1)cccc2)F)C(=O)N1CCC(c2n3c(nn2)CCCCC3)CC1
• Canonical SMILES: O=C(c1nc2n(c1F)cccc2)N1CCC(CC1)c1nnc2n1CCCCC2
• InChI: InChI=1S/C20H23FN6O/c21-18-17(22-15-6-3-5-10-26(15)18)20(28)25-12-8-14(9-13-25)19-24-23-16-7-2-1-4-11-27(16)19/h3,5-6,10,14H,1-2,4,7-9,11-13H2
• InChIKey: AAXNXHZGLFPAQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• IUPAC Traditional name: 1-{3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• Synonyms: 3-{1-[(3-fluoroimidazo[1,2-a]pyridin-2-yl)carbonyl]-4-piperidinyl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2510092
• LogD (pH = 7.4): 1.2515774
• Log P: 1.2515845
• Molar Refractivity: 105.4497 cm^3
• Polarizability: 38.183086 Å^3
• Polar Surface Area: 68.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.78
• LOG S: -2.65
• Polar Surface Area: 68.32 Å^2
• Rotatable Bonds: 2