2-cycloheptyl-1-(4-{[4-(3-hydroxypropyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)ethan-1-one

• ChemBase ID: 564430
• Molecular Formular: C20H34N4O2
• Molecular Mass: 362.50956
• Monoisotopic Mass: 362.26817635
• SMILES: n1nc(cn1CC1CCN(C(=O)CC2CCCCCC2)CC1)CCCO
• Canonical SMILES: OCCCc1nnn(c1)CC1CCN(CC1)C(=O)CC1CCCCCC1
• InChI: InChI=1S/C20H34N4O2/c25-13-5-8-19-16-24(22-21-19)15-18-9-11-23(12-10-18)20(26)14-17-6-3-1-2-4-7-17/h16-18,25H,1-15H2
• InChIKey: LZJJCTTYSSHYKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cycloheptyl-1-(4-{[4-(3-hydroxypropyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-cycloheptyl-1-(4-{[4-(3-hydroxypropyl)-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)ethanone
• Synonyms: 3-(1-{[1-(cycloheptylacetyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)propan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.960429
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3209944
• LogD (pH = 7.4): 2.3209996
• Log P: 2.3209996
• Molar Refractivity: 113.9851 cm^3
• Polarizability: 39.62991 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.3
• LOG S: -2.95
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 7