1-(1-cycloheptyl-1H-1,2,3-triazole-4-carbonyl)-3-(2-methylphenyl)piperidine

• ChemBase ID: 462846
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: c1(nnn(c1)C1CCCCCC1)C(=O)N1CC(c2c(C)cccc2)CCC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCCCCC1)N1CCCC(C1)c1ccccc1C
• InChI: InChI=1S/C22H30N4O/c1-17-9-6-7-13-20(17)18-10-8-14-25(15-18)22(27)21-16-26(24-23-21)19-11-4-2-3-5-12-19/h6-7,9,13,16,18-19H,2-5,8,10-12,14-15H2,1H3
• InChIKey: BLQXQNYEVYKMMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-cycloheptyl-1H-1,2,3-triazole-4-carbonyl)-3-(2-methylphenyl)piperidine
• IUPAC Traditional name: 1-(1-cycloheptyl-1,2,3-triazole-4-carbonyl)-3-(2-methylphenyl)piperidine
• Synonyms: 1-[(1-cycloheptyl-1H-1,2,3-triazol-4-yl)carbonyl]-3-(2-methylphenyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.8104763
• LogD (pH = 7.4): 4.8104763
• Log P: 4.8104763
• Molar Refractivity: 119.1832 cm^3
• Polarizability: 41.019817 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: 4
• H Donor: 0
• Log P: 4.18
• LOG S: -6.17
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3