3-methoxy-1-[3-(4-methoxyphenoxymethyl)piperidin-1-yl]propan-1-one

• ChemBase ID: 403238
• Molecular Formular: C17H25NO4
• Molecular Mass: 307.3847
• Monoisotopic Mass: 307.17835829
• SMILES: N1(C(=O)CCOC)CC(COc2ccc(cc2)OC)CCC1
• Canonical SMILES: COCCC(=O)N1CCCC(C1)COc1ccc(cc1)OC
• InChI: InChI=1S/C17H25NO4/c1-20-11-9-17(19)18-10-3-4-14(12-18)13-22-16-7-5-15(21-2)6-8-16/h5-8,14H,3-4,9-13H2,1-2H3
• InChIKey: XBPZLNUGEMMLHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-1-[3-(4-methoxyphenoxymethyl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-methoxy-1-[3-(4-methoxyphenoxymethyl)piperidin-1-yl]propan-1-one
• Synonyms: 3-[(4-methoxyphenoxy)methyl]-1-(3-methoxypropanoyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4766523
• LogD (pH = 7.4): 1.4766524
• Log P: 1.4766524
• Molar Refractivity: 84.5787 cm^3
• Polarizability: 33.11802 Å^3
• Polar Surface Area: 48.0 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: 2.23
• LOG S: -3.35
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 7