2-cycloheptyl-1-[4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 578125
• Molecular Formular: C19H30N4O
• Molecular Mass: 330.4677
• Monoisotopic Mass: 330.2419616
• SMILES: n1n(cc(n1)C1CC1)C1CCN(C(=O)CC2CCCCCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)C1CC1)CC1CCCCCC1
• InChI: InChI=1S/C19H30N4O/c24-19(13-15-5-3-1-2-4-6-15)22-11-9-17(10-12-22)23-14-18(20-21-23)16-7-8-16/h14-17H,1-13H2
• InChIKey: CNPMKKQQHYBZQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cycloheptyl-1-[4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-cycloheptyl-1-[4-(4-cyclopropyl-1,2,3-triazol-1-yl)piperidin-1-yl]ethanone
• Synonyms: 1-(cycloheptylacetyl)-4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9317646
• LogD (pH = 7.4): 2.9317691
• Log P: 2.9317694
• Molar Refractivity: 105.4097 cm^3
• Polarizability: 36.51209 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.05
• LOG S: -3.36
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4