4-(4-cyclopentyl-1H-1,2,3-triazol-1-yl)-1-(oxane-2-carbonyl)piperidine

• ChemBase ID: 777834
• Molecular Formular: C18H28N4O2
• Molecular Mass: 332.44052
• Monoisotopic Mass: 332.22122616
• SMILES: n1n(cc(n1)C1CCCC1)C1CCN(C(=O)C2OCCCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)C1CCCC1)C1CCCCO1
• InChI: InChI=1S/C18H28N4O2/c23-18(17-7-3-4-12-24-17)21-10-8-15(9-11-21)22-13-16(19-20-22)14-5-1-2-6-14/h13-15,17H,1-12H2
• InChIKey: XZWSUGUZFITUJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-cyclopentyl-1H-1,2,3-triazol-1-yl)-1-(oxane-2-carbonyl)piperidine
• IUPAC Traditional name: 4-(4-cyclopentyl-1,2,3-triazol-1-yl)-1-(oxane-2-carbonyl)piperidine
• Synonyms: 4-(4-cyclopentyl-1H-1,2,3-triazol-1-yl)-1-(tetrahydro-2H-pyran-2-ylcarbonyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9624313
• LogD (pH = 7.4): 1.962435
• Log P: 1.9624351
• Molar Refractivity: 102.5741 cm^3
• Polarizability: 35.3824 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.3
• LOG S: -2.74
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 3