3-(3-methoxyphenyl)-1-[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one

• ChemBase ID: 357182
• Molecular Formular: C24H27N3O2
• Molecular Mass: 389.49008
• Monoisotopic Mass: 389.21032712
• SMILES: c1(c(cn[nH]1)c1ccccc1)C1CN(C(=O)CCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CCC(=O)N1CCCC(C1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C24H27N3O2/c1-29-21-11-5-7-18(15-21)12-13-23(28)27-14-6-10-20(17-27)24-22(16-25-26-24)19-8-3-2-4-9-19/h2-5,7-9,11,15-16,20H,6,10,12-14,17H2,1H3,(H,25,26)
• InChIKey: CGECDCHBDDCEAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxyphenyl)-1-[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(3-methoxyphenyl)-1-[3-(4-phenyl-2H-pyrazol-3-yl)piperidin-1-yl]propan-1-one
• Synonyms: 1-[3-(3-methoxyphenyl)propanoyl]-3-(4-phenyl-1H-pyrazol-5-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.236498
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6444376
• LogD (pH = 7.4): 3.6445029
• Log P: 3.6445036
• Molar Refractivity: 115.5103 cm^3
• Polarizability: 45.437603 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.01
• LOG S: -5.91
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 5