1-[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one

• ChemBase ID: 335864
• Molecular Formular: C23H26FNO4
• Molecular Mass: 399.4552432
• Monoisotopic Mass: 399.18458654
• SMILES: N1(C(=O)CCc2c(OC)cccc2)CC(C(=O)c2cc(c(cc2)OC)F)CCC1
• Canonical SMILES: COc1ccc(cc1F)C(=O)C1CCCN(C1)C(=O)CCc1ccccc1OC
• InChI: InChI=1S/C23H26FNO4/c1-28-20-8-4-3-6-16(20)10-12-22(26)25-13-5-7-18(15-25)23(27)17-9-11-21(29-2)19(24)14-17/h3-4,6,8-9,11,14,18H,5,7,10,12-13,15H2,1-2H3
• InChIKey: ARYPVNBTXSIKQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
• IUPAC Traditional name: 1-[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
• Synonyms: (3-fluoro-4-methoxyphenyl){1-[3-(2-methoxyphenyl)propanoyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.354425
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5065887
• LogD (pH = 7.4): 3.506589
• Log P: 3.506589
• Molar Refractivity: 108.77 cm^3
• Polarizability: 41.735508 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.54
• LOG S: -4.12
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 5