methyl 5-[4-(4-methylphenoxy)piperidin-1-yl]-5-oxopentanoate

• ChemBase ID: 489262
• Molecular Formular: C18H25NO4
• Molecular Mass: 319.3954
• Monoisotopic Mass: 319.17835829
• SMILES: N1(C(=O)CCCC(=O)OC)CCC(CC1)Oc1ccc(cc1)C
• Canonical SMILES: COC(=O)CCCC(=O)N1CCC(CC1)Oc1ccc(cc1)C
• InChI: InChI=1S/C18H25NO4/c1-14-6-8-15(9-7-14)23-16-10-12-19(13-11-16)17(20)4-3-5-18(21)22-2/h6-9,16H,3-5,10-13H2,1-2H3
• InChIKey: ZLWARZWLNTVMGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[4-(4-methylphenoxy)piperidin-1-yl]-5-oxopentanoate
• IUPAC Traditional name: methyl 5-[4-(4-methylphenoxy)piperidin-1-yl]-5-oxopentanoate
• Synonyms: methyl 5-[4-(4-methylphenoxy)-1-piperidinyl]-5-oxopentanoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9980217
• LogD (pH = 7.4): 1.9980218
• Log P: 1.9980218
• Molar Refractivity: 87.5481 cm^3
• Polarizability: 34.2807 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: 2.86
• LOG S: -3.97
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 7