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

• ChemBase ID: 399628
• Molecular Formular: C21H34N4O
• Molecular Mass: 358.52086
• Monoisotopic Mass: 358.27326173
• SMILES: n1n(cc(n1)C1CCCCC1)C1CCN(C(=O)C2CCCCCC2)CC1
• Canonical SMILES: O=C(C1CCCCCC1)N1CCC(CC1)n1nnc(c1)C1CCCCC1
• InChI: InChI=1S/C21H34N4O/c26-21(18-10-4-1-2-5-11-18)24-14-12-19(13-15-24)25-16-20(22-23-25)17-8-6-3-7-9-17/h16-19H,1-15H2
• InChIKey: UFCBACQCDGNUFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.0768676
• LogD (pH = 7.4): 4.076874
• Log P: 4.076874
• Molar Refractivity: 114.6376 cm^3
• Polarizability: 40.19285 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: 3.11
• LOG S: -4.47
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3