1-(3-{3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}piperidin-1-yl)ethan-1-one

• ChemBase ID: 742679
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: n12c(nnc1CCN(C(=O)C1CN(C(=O)C)CCC1)CC2)c1ccccc1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)C)N1CCc2n(CC1)c(nn2)c1ccccc1
• InChI: InChI=1S/C20H25N5O2/c1-15(26)24-10-5-8-17(14-24)20(27)23-11-9-18-21-22-19(25(18)13-12-23)16-6-3-2-4-7-16/h2-4,6-7,17H,5,8-14H2,1H3
• InChIKey: UHOGCKVBZSSQMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}piperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(3-{3-phenyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}piperidin-1-yl)ethanone
• Synonyms: 7-[(1-acetyl-3-piperidinyl)carbonyl]-3-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.3189983
• LogD (pH = 7.4): 0.3191416
• Log P: 0.3191434
• Molar Refractivity: 113.9421 cm^3
• Polarizability: 39.59265 Å^3
• Polar Surface Area: 71.33 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: 1.18
• LOG S: -2.89
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 2