3-(1-{[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)propan-1-ol

• ChemBase ID: 857903
• Molecular Formular: C18H28N4O2
• Molecular Mass: 332.44052
• Monoisotopic Mass: 332.22122616
• SMILES: n1nc(cn1CC1CCN(C(=O)C2CC=CCC2)CC1)CCCO
• Canonical SMILES: OCCCc1nnn(c1)CC1CCN(CC1)C(=O)C1CCC=CC1
• InChI: InChI=1S/C18H28N4O2/c23-12-4-7-17-14-22(20-19-17)13-15-8-10-21(11-9-15)18(24)16-5-2-1-3-6-16/h1-2,14-16,23H,3-13H2
• InChIKey: ZQMNZEUALJNXOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)propan-1-ol
• IUPAC Traditional name: 3-(1-{[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)propan-1-ol
• Synonyms: 3-(1-{[1-(3-cyclohexen-1-ylcarbonyl)-4-piperidinyl]methyl}-1H-1,2,3-triazol-4-yl)-1-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.960429
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3259019
• LogD (pH = 7.4): 1.3259078
• Log P: 1.3259078
• Molar Refractivity: 105.9256 cm^3
• Polarizability: 35.710144 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.37
• LOG S: -2.62
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 6