1-(5-methylhexan-2-yl)-4-(4-propyl-1H-1,2,3-triazol-1-yl)piperidine

• ChemBase ID: 613026
• Molecular Formular: C17H32N4
• Molecular Mass: 292.46278
• Monoisotopic Mass: 292.26269704
• SMILES: n1n(cc(n1)CCC)C1CCN(CC1)C(CCC(C)C)C
• Canonical SMILES: CCCc1nnn(c1)C1CCN(CC1)C(CCC(C)C)C
• InChI: InChI=1S/C17H32N4/c1-5-6-16-13-21(19-18-16)17-9-11-20(12-10-17)15(4)8-7-14(2)3/h13-15,17H,5-12H2,1-4H3
• InChIKey: FOVUWYXGJPXPJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-methylhexan-2-yl)-4-(4-propyl-1H-1,2,3-triazol-1-yl)piperidine
• IUPAC Traditional name: 1-(5-methylhexan-2-yl)-4-(4-propyl-1,2,3-triazol-1-yl)piperidine
• Synonyms: 1-(1,4-dimethylpentyl)-4-(4-propyl-1H-1,2,3-triazol-1-yl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.3510403
• LogD (pH = 7.4): 1.3760201
• Log P: 3.7955728
• Molar Refractivity: 100.0309 cm^3
• Polarizability: 34.529583 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.51
• LOG S: -3.32
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 11