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

• ChemBase ID: 553250
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: n12c(nnc1CCCCC2)C1CCN(C(=O)c2cc(OCC)ccc2)CC1
• Canonical SMILES: CCOc1cccc(c1)C(=O)N1CCC(CC1)c1nnc2n1CCCCC2
• InChI: InChI=1S/C21H28N4O2/c1-2-27-18-8-6-7-17(15-18)21(26)24-13-10-16(11-14-24)20-23-22-19-9-4-3-5-12-25(19)20/h6-8,15-16H,2-5,9-14H2,1H3
• InChIKey: FHUAQGCRZHKFSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-ethoxybenzoyl)-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• IUPAC Traditional name: 1-(3-ethoxybenzoyl)-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• Synonyms: 3-[1-(3-ethoxybenzoyl)-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): 2.2465982
• LogD (pH = 7.4): 2.2470949
• Log P: 2.2471013
• Molar Refractivity: 106.9842 cm^3
• Polarizability: 39.852013 Å^3
• Polar Surface Area: 60.25 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: 2.45
• LOG S: -3.98
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 4