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

• ChemBase ID: 866216
• Molecular Formular: C18H23ClN4O2
• Molecular Mass: 362.85382
• Monoisotopic Mass: 362.15095368
• SMILES: c1(nnn(c1)C1CCN(C(=O)Cc2cc(Cl)ccc2)CC1)C(O)(C)C
• Canonical SMILES: Clc1cccc(c1)CC(=O)N1CCC(CC1)n1nnc(c1)C(O)(C)C
• InChI: InChI=1S/C18H23ClN4O2/c1-18(2,25)16-12-23(21-20-16)15-6-8-22(9-7-15)17(24)11-13-4-3-5-14(19)10-13/h3-5,10,12,15,25H,6-9,11H2,1-2H3
• InChIKey: HGQUZVQXLOCUJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chlorophenyl)-1-{4-[4-(2-hydroxypropan-2-yl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(3-chlorophenyl)-1-{4-[4-(2-hydroxypropan-2-yl)-1,2,3-triazol-1-yl]piperidin-1-yl}ethanone
• Synonyms: 2-(1-{1-[(3-chlorophenyl)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): 2.0279665
• LogD (pH = 7.4): 2.027967
• Log P: 2.0279672
• Molar Refractivity: 108.0683 cm^3
• Polarizability: 37.259167 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: 2.25
• LOG S: -3.77
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 4