1-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)-4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine

• ChemBase ID: 777719
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: n12c(nnc1cccc2)C1CCN(C(=O)C2Cc3c(OCC2)cccc3)CC1
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)N1CCC(CC1)c1nnc2n1cccc2
• InChI: InChI=1S/C22H24N4O2/c27-22(18-10-14-28-19-6-2-1-5-17(19)15-18)25-12-8-16(9-13-25)21-24-23-20-7-3-4-11-26(20)21/h1-7,11,16,18H,8-10,12-15H2
• InChIKey: GMPTWLJSSGJKIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)-4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine
• IUPAC Traditional name: 1-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)-4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine
• Synonyms: 3-[1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylcarbonyl)piperidin-4-yl][1,2,4]triazolo[4,3-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.826182
• LogD (pH = 7.4): 1.8263708
• Log P: 1.8263732
• Molar Refractivity: 109.2198 cm^3
• Polarizability: 40.841248 Å^3
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.31
• LOG S: -4.77
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 2