4-[(4-butyl-1H-1,2,3-triazol-1-yl)methyl]-1-cyclohexanecarbonylpiperidine

• ChemBase ID: 550730
• Molecular Formular: C19H32N4O
• Molecular Mass: 332.48358
• Monoisotopic Mass: 332.25761166
• SMILES: n1nc(cn1CC1CCN(C(=O)C2CCCCC2)CC1)CCCC
• Canonical SMILES: CCCCc1nnn(c1)CC1CCN(CC1)C(=O)C1CCCCC1
• InChI: InChI=1S/C19H32N4O/c1-2-3-9-18-15-23(21-20-18)14-16-10-12-22(13-11-16)19(24)17-7-5-4-6-8-17/h15-17H,2-14H2,1H3
• InChIKey: LKMYMWVQXQFIIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-butyl-1H-1,2,3-triazol-1-yl)methyl]-1-cyclohexanecarbonylpiperidine
• IUPAC Traditional name: 4-[(4-butyl-1,2,3-triazol-1-yl)methyl]-1-cyclohexanecarbonylpiperidine
• Synonyms: 4-[(4-butyl-1H-1,2,3-triazol-1-yl)methyl]-1-(cyclohexylcarbonyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5690708
• LogD (pH = 7.4): 3.5690768
• Log P: 3.5690768
• Molar Refractivity: 107.4813 cm^3
• Polarizability: 37.159657 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.63
• LOG S: -3.87
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 6