3-(2-methoxyphenyl)-1-{4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}propan-1-one

• ChemBase ID: 573525
• Molecular Formular: C25H29N3O2
• Molecular Mass: 403.51666
• Monoisotopic Mass: 403.22597718
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)CCc2c(OC)cccc2)CC1)c1c(C)cccc1
• Canonical SMILES: COc1ccccc1CCC(=O)N1CCC(CC1)c1[nH]ncc1c1ccccc1C
• InChI: InChI=1S/C25H29N3O2/c1-18-7-3-5-9-21(18)22-17-26-27-25(22)20-13-15-28(16-14-20)24(29)12-11-19-8-4-6-10-23(19)30-2/h3-10,17,20H,11-16H2,1-2H3,(H,26,27)
• InChIKey: GILXPCJPXAMICC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.351174
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.116302
• LogD (pH = 7.4): 4.1163673
• Log P: 4.1163683
• Molar Refractivity: 120.6503 cm^3
• Polarizability: 47.203518 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: 3.06
• LOG S: -6.19
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 5