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

• ChemBase ID: 448615
• Molecular Formular: C18H32N4
• Molecular Mass: 304.47348
• Monoisotopic Mass: 304.26269704
• SMILES: n1n(cc(n1)CCCC)C1CCN(CC1)C1CCCCCC1
• Canonical SMILES: CCCCc1nnn(c1)C1CCN(CC1)C1CCCCCC1
• InChI: InChI=1S/C18H32N4/c1-2-3-8-16-15-22(20-19-16)18-11-13-21(14-12-18)17-9-6-4-5-7-10-17/h15,17-18H,2-14H2,1H3
• InChIKey: MVRBGFRYDQLNMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5349401
• LogD (pH = 7.4): 1.2577302
• Log P: 4.0119185
• Molar Refractivity: 102.8051 cm^3
• Polarizability: 35.640537 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.71
• LOG S: -3.58
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 6