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

• ChemBase ID: 657530
• Molecular Formular: C20H26F2N4O
• Molecular Mass: 376.4434464
• Monoisotopic Mass: 376.20746791
• SMILES: n12c(nnc1CCCCC2)C1CCN(Cc2c(c(ccc2OC)F)F)CC1
• Canonical SMILES: COc1ccc(c(c1CN1CCC(CC1)c1nnc2n1CCCCC2)F)F
• InChI: InChI=1S/C20H26F2N4O/c1-27-17-7-6-16(21)19(22)15(17)13-25-11-8-14(9-12-25)20-24-23-18-5-3-2-4-10-26(18)20/h6-7,14H,2-5,8-13H2,1H3
• InChIKey: PAHNRHMUFOLBKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• IUPAC Traditional name: 1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• Synonyms: 3-[1-(2,3-difluoro-6-methoxybenzyl)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): 1.3269005
• LogD (pH = 7.4): 2.678915
• Log P: 2.8191016
• Molar Refractivity: 102.3393 cm^3
• Polarizability: 37.832428 Å^3
• Polar Surface Area: 43.18 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: 2.73
• LOG S: -3.27
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 4