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

• ChemBase ID: 407343
• Molecular Formular: C20H28N4O
• Molecular Mass: 340.46252
• Monoisotopic Mass: 340.22631154
• SMILES: n12c(nnc1CCCCC2)C1CCN(C/C(=C/c2occc2)/C)CC1
• Canonical SMILES: C/C(=C\c1ccco1)/CN1CCC(CC1)c1nnc2n1CCCCC2
• InChI: InChI=1S/C20H28N4O/c1-16(14-18-6-5-13-25-18)15-23-11-8-17(9-12-23)20-22-21-19-7-3-2-4-10-24(19)20/h5-6,13-14,17H,2-4,7-12,15H2,1H3/b16-14+
• InChIKey: FGRRNDXUBMLSED-JQIJEIRASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.028889194
• LogD (pH = 7.4): 1.8027157
• Log P: 2.6048925
• Molar Refractivity: 102.4348 cm^3
• Polarizability: 38.168697 Å^3
• Polar Surface Area: 47.09 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: 2.54
• LOG S: -2.84
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 4