2-(1-{[1-(4-fluoro-2-methylbenzoyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)ethan-1-ol

• ChemBase ID: 842356
• Molecular Formular: C18H23FN4O2
• Molecular Mass: 346.3992232
• Monoisotopic Mass: 346.18050422
• SMILES: n1nc(cn1CC1CN(C(=O)c2c(cc(cc2)F)C)CCC1)CCO
• Canonical SMILES: OCCc1nnn(c1)CC1CCCN(C1)C(=O)c1ccc(cc1C)F
• InChI: InChI=1S/C18H23FN4O2/c1-13-9-15(19)4-5-17(13)18(25)22-7-2-3-14(10-22)11-23-12-16(6-8-24)20-21-23/h4-5,9,12,14,24H,2-3,6-8,10-11H2,1H3
• InChIKey: JLAJJLHQUOZCAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[1-(4-fluoro-2-methylbenzoyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)ethan-1-ol
• IUPAC Traditional name: 2-(1-{[1-(4-fluoro-2-methylbenzoyl)piperidin-3-yl]methyl}-1,2,3-triazol-4-yl)ethanol
• Synonyms: 2-(1-{[1-(4-fluoro-2-methylbenzoyl)-3-piperidinyl]methyl}-1H-1,2,3-triazol-4-yl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.524849
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8375163
• LogD (pH = 7.4): 1.8375205
• Log P: 1.8375206
• Molar Refractivity: 104.6811 cm^3
• Polarizability: 34.718594 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.74
• LOG S: -2.36
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 5