1-[(1-propyl-1H-imidazol-2-yl)methyl]-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine

• ChemBase ID: 539612
• Molecular Formular: C19H30N6
• Molecular Mass: 342.4817
• Monoisotopic Mass: 342.25319499
• SMILES: n12c(nnc1CCCCC2)C1CCN(Cc2n(ccn2)CCC)CC1
• Canonical SMILES: CCCn1ccnc1CN1CCC(CC1)c1nnc2n1CCCCC2
• InChI: InChI=1S/C19H30N6/c1-2-10-24-14-9-20-18(24)15-23-12-7-16(8-13-23)19-22-21-17-6-4-3-5-11-25(17)19/h9,14,16H,2-8,10-13,15H2,1H3
• InChIKey: JUPFNGAMYSLIDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-propyl-1H-imidazol-2-yl)methyl]-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• IUPAC Traditional name: 1-[(1-propylimidazol-2-yl)methyl]-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• Synonyms: 3-{1-[(1-propyl-1H-imidazol-2-yl)methyl]-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): 0.23289469
• LogD (pH = 7.4): 1.5705795
• Log P: 1.7490717
• Molar Refractivity: 101.8944 cm^3
• Polarizability: 38.20156 Å^3
• Polar Surface Area: 51.77 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: 2.1
• LOG S: -2.48
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 5