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

• ChemBase ID: 404703
• Molecular Formular: C19H26N4
• Molecular Mass: 310.43654
• Monoisotopic Mass: 310.21574685
• SMILES: n12c(nnc1CCCCC2)C1CCN(Cc2ccccc2)CC1
• Canonical SMILES: c1ccc(cc1)CN1CCC(CC1)c1nnc2n1CCCCC2
• InChI: InChI=1S/C19H26N4/c1-3-7-16(8-4-1)15-22-13-10-17(11-14-22)19-21-20-18-9-5-2-6-12-23(18)19/h1,3-4,7-8,17H,2,5-6,9-15H2
• InChIKey: INAYAJTWJWTUTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• IUPAC Traditional name: 1-benzyl-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• Synonyms: 3-(1-benzylpiperidin-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): -0.41811627
• LogD (pH = 7.4): 1.2459933
• Log P: 2.6913688
• Molar Refractivity: 95.4433 cm^3
• Polarizability: 35.952946 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.38
• LOG S: -2.48
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 3