4-{4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}phenol

• ChemBase ID: 727941
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: n1nc(cn1CC1CCN(C(=O)c2ccc(cc2)O)CC1)C1CC1
• Canonical SMILES: Oc1ccc(cc1)C(=O)N1CCC(CC1)Cn1nnc(c1)C1CC1
• InChI: InChI=1S/C18H22N4O2/c23-16-5-3-15(4-6-16)18(24)21-9-7-13(8-10-21)11-22-12-17(19-20-22)14-1-2-14/h3-6,12-14,23H,1-2,7-11H2
• InChIKey: CHMIHXJOHLACFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}phenol
• IUPAC Traditional name: 4-{4-[(4-cyclopropyl-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}phenol
• Synonyms: 4-({4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]-1-piperidinyl}carbonyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.462155
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.195832
• LogD (pH = 7.4): 2.1604528
• Log P: 2.1963067
• Molar Refractivity: 102.5008 cm^3
• Polarizability: 34.266468 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.15
• LOG S: -1.99
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 4