1-{4-[4-(2-hydroxypropan-2-yl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}-2-(3-methylphenyl)ethan-1-one

• ChemBase ID: 635172
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: c1(nnn(c1)C1CCN(C(=O)Cc2cc(ccc2)C)CC1)C(O)(C)C
• Canonical SMILES: Cc1cccc(c1)CC(=O)N1CCC(CC1)n1nnc(c1)C(O)(C)C
• InChI: InChI=1S/C19H26N4O2/c1-14-5-4-6-15(11-14)12-18(24)22-9-7-16(8-10-22)23-13-17(20-21-23)19(2,3)25/h4-6,11,13,16,25H,7-10,12H2,1-3H3
• InChIKey: SVQHGLJPFZXNOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[4-(2-hydroxypropan-2-yl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}-2-(3-methylphenyl)ethan-1-one
• IUPAC Traditional name: 1-{4-[4-(2-hydroxypropan-2-yl)-1,2,3-triazol-1-yl]piperidin-1-yl}-2-(3-methylphenyl)ethanone
• Synonyms: 2-(1-{1-[(3-methylphenyl)acetyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)propan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.691056
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9373431
• LogD (pH = 7.4): 1.9373437
• Log P: 1.937344
• Molar Refractivity: 108.3047 cm^3
• Polarizability: 37.129745 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: 2.04
• LOG S: -3.44
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 4