4-(4-benzyl-1H-1,2,3-triazol-1-yl)-1-cycloheptylpiperidine

• ChemBase ID: 334298
• Molecular Formular: C21H30N4
• Molecular Mass: 338.4897
• Monoisotopic Mass: 338.24704698
• SMILES: n1n(cc(n1)Cc1ccccc1)C1CCN(CC1)C1CCCCCC1
• Canonical SMILES: C1CCCCC(C1)N1CCC(CC1)n1nnc(c1)Cc1ccccc1
• InChI: InChI=1S/C21H30N4/c1-2-7-11-20(10-6-1)24-14-12-21(13-15-24)25-17-19(22-23-25)16-18-8-4-3-5-9-18/h3-5,8-9,17,20-21H,1-2,6-7,10-16H2
• InChIKey: UANHBPHPEGFZNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-benzyl-1H-1,2,3-triazol-1-yl)-1-cycloheptylpiperidine
• IUPAC Traditional name: 4-(4-benzyl-1,2,3-triazol-1-yl)-1-cycloheptylpiperidine
• Synonyms: 4-(4-benzyl-1H-1,2,3-triazol-1-yl)-1-cycloheptylpiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.78032196
• LogD (pH = 7.4): 1.5129917
• Log P: 4.256585
• Molar Refractivity: 113.6981 cm^3
• Polarizability: 39.720978 Å^3
• Polar Surface Area: 33.95 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: 3.87
• LOG S: -3.96
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 4