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

• ChemBase ID: 371748
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: n12c(nnc1CCCCC2)C1CCN(Cc2cc3c(OCCO3)cc2)CC1
• Canonical SMILES: C1CCn2c(CC1)nnc2C1CCN(CC1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H28N4O2/c1-2-4-20-22-23-21(25(20)9-3-1)17-7-10-24(11-8-17)15-16-5-6-18-19(14-16)27-13-12-26-18/h5-6,14,17H,1-4,7-13,15H2
• InChIKey: XCNCNTHBQGKODC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• IUPAC Traditional name: 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• Synonyms: 3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.39094585
• LogD (pH = 7.4): 1.3836186
• Log P: 2.2045014
• Molar Refractivity: 106.4007 cm^3
• Polarizability: 40.251873 Å^3
• Polar Surface Area: 52.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.3
• LOG S: -2.84
• Polar Surface Area: 52.41 Å^2
• Rotatable Bonds: 3