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

• ChemBase ID: 626690
• Molecular Formular: C19H32N4O
• Molecular Mass: 332.48358
• Monoisotopic Mass: 332.25761166
• SMILES: n1n(cc(n1)CCCC)C1CCN(C(=O)C2CCCCCC2)CC1
• Canonical SMILES: CCCCc1nnn(c1)C1CCN(CC1)C(=O)C1CCCCCC1
• InChI: InChI=1S/C19H32N4O/c1-2-3-10-17-15-23(21-20-17)18-11-13-22(14-12-18)19(24)16-8-6-4-5-7-9-16/h15-16,18H,2-14H2,1H3
• InChIKey: MLMDUQYEDNILQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.553038
• LogD (pH = 7.4): 3.5530446
• Log P: 3.5530448
• Molar Refractivity: 107.2643 cm^3
• Polarizability: 37.239082 Å^3
• Polar Surface Area: 51.02 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: 2.57
• LOG S: -3.82
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5