1-[3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-methoxy-2-methylpropan-1-one

• ChemBase ID: 483159
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: N1(C(=O)C(OC)(C)C)CC(c2c(cn[nH]2)Cc2ccccc2)CCC1
• Canonical SMILES: COC(C(=O)N1CCCC(C1)c1[nH]ncc1Cc1ccccc1)(C)C
• InChI: InChI=1S/C20H27N3O2/c1-20(2,25-3)19(24)23-11-7-10-16(14-23)18-17(13-21-22-18)12-15-8-5-4-6-9-15/h4-6,8-9,13,16H,7,10-12,14H2,1-3H3,(H,21,22)
• InChIKey: VYMBZTUAKDFCQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-methoxy-2-methylpropan-1-one
• IUPAC Traditional name: 1-[3-(4-benzyl-2H-pyrazol-3-yl)piperidin-1-yl]-2-methoxy-2-methylpropan-1-one
• Synonyms: 3-(4-benzyl-1H-pyrazol-5-yl)-1-(2-methoxy-2-methylpropanoyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.806203
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7951236
• LogD (pH = 7.4): 2.7952423
• Log P: 2.7952437
• Molar Refractivity: 99.9858 cm^3
• Polarizability: 38.07807 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.91
• LOG S: -4.17
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 5