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

• ChemBase ID: 864948
• Molecular Formular: C18H22N6OS
• Molecular Mass: 370.47188
• Monoisotopic Mass: 370.15758035
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1CCC(c2n3c(nn2)CCCCC3)CC1
• Canonical SMILES: O=C(c1nc2n(c1)ccs2)N1CCC(CC1)c1nnc2n1CCCCC2
• InChI: InChI=1S/C18H22N6OS/c25-17(14-12-23-10-11-26-18(23)19-14)22-8-5-13(6-9-22)16-21-20-15-4-2-1-3-7-24(15)16/h10-13H,1-9H2
• InChIKey: DJOBRAGMAAIJAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• IUPAC Traditional name: 1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• Synonyms: 3-[1-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)piperidin-4-yl]-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): 1.253285
• LogD (pH = 7.4): 1.253813
• Log P: 1.2538198
• Molar Refractivity: 112.8548 cm^3
• Polarizability: 37.207592 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: 0.63
• LOG S: -2.44
• Polar Surface Area: 68.32 Å^2
• Rotatable Bonds: 2