1-{3-[3-(4-methoxyphenoxymethyl)piperidine-1-carbonyl]phenyl}ethan-1-one

• ChemBase ID: 845711
• Molecular Formular: C22H25NO4
• Molecular Mass: 367.4382
• Monoisotopic Mass: 367.17835829
• SMILES: N1(C(=O)c2cc(C(=O)C)ccc2)CC(COc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)OCC1CCCN(C1)C(=O)c1cccc(c1)C(=O)C
• InChI: InChI=1S/C22H25NO4/c1-16(24)18-6-3-7-19(13-18)22(25)23-12-4-5-17(14-23)15-27-21-10-8-20(26-2)9-11-21/h3,6-11,13,17H,4-5,12,14-15H2,1-2H3
• InChIKey: OPMBDZXYXCLPBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[3-(4-methoxyphenoxymethyl)piperidine-1-carbonyl]phenyl}ethan-1-one
• IUPAC Traditional name: 1-{3-[3-(4-methoxyphenoxymethyl)piperidine-1-carbonyl]phenyl}ethanone
• Synonyms: 1-[3-({3-[(4-methoxyphenoxy)methyl]-1-piperidinyl}carbonyl)phenyl]ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.8834095
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.825583
• LogD (pH = 7.4): 2.8255832
• Log P: 2.8255832
• Molar Refractivity: 104.4992 cm^3
• Polarizability: 40.002552 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.65
• LOG S: -4.14
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 6