3-(2-methoxyphenyl)-1-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}propan-1-one

• ChemBase ID: 328067
• Molecular Formular: C23H24F3NO3
• Molecular Mass: 419.4367696
• Monoisotopic Mass: 419.17082829
• SMILES: N1(C(=O)CCc2c(OC)cccc2)CC(C(=O)c2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: COc1ccccc1CCC(=O)N1CCCC(C1)C(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H24F3NO3/c1-30-20-10-3-2-6-16(20)11-12-21(28)27-13-5-8-18(15-27)22(29)17-7-4-9-19(14-17)23(24,25)26/h2-4,6-7,9-10,14,18H,5,8,11-13,15H2,1H3
• InChIKey: MXUIWTFMLDUWHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyphenyl)-1-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}propan-1-one
• IUPAC Traditional name: 3-(2-methoxyphenyl)-1-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}propan-1-one
• Synonyms: {1-[3-(2-methoxyphenyl)propanoyl]-3-piperidinyl}[3-(trifluoromethyl)phenyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.258911
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.3994064
• LogD (pH = 7.4): 4.3994064
• Log P: 4.3994064
• Molar Refractivity: 108.0641 cm^3
• Polarizability: 40.564964 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.35
• LOG S: -5.53
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 5