1-cycloheptanecarbonyl-4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)piperidine

• ChemBase ID: 518526
• Molecular Formular: C18H28N4O
• Molecular Mass: 316.44112
• Monoisotopic Mass: 316.22631154
• SMILES: n1n(cc(n1)C1CC1)C1CCN(C(=O)C2CCCCCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)C1CC1)C1CCCCCC1
• InChI: InChI=1S/C18H28N4O/c23-18(15-5-3-1-2-4-6-15)21-11-9-16(10-12-21)22-13-17(19-20-22)14-7-8-14/h13-16H,1-12H2
• InChIKey: CPEWFPWJKJTBIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cycloheptanecarbonyl-4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)piperidine
• IUPAC Traditional name: 1-cycloheptanecarbonyl-4-(4-cyclopropyl-1,2,3-triazol-1-yl)piperidine
• Synonyms: 1-(cycloheptylcarbonyl)-4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7431617
• LogD (pH = 7.4): 2.7431676
• Log P: 2.7431679
• Molar Refractivity: 100.8346 cm^3
• Polarizability: 34.67264 Å^3
• Polar Surface Area: 51.02 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: 1.43
• LOG S: -2.73
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3