1-[4-(4-methoxyphenoxy)piperidin-1-yl]-2-(propan-2-yloxy)propan-1-one

• ChemBase ID: 750406
• Molecular Formular: C18H27NO4
• Molecular Mass: 321.41128
• Monoisotopic Mass: 321.19400835
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(cc1)OC)C(OC(C)C)C
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)C(=O)C(OC(C)C)C
• InChI: InChI=1S/C18H27NO4/c1-13(2)22-14(3)18(20)19-11-9-17(10-12-19)23-16-7-5-15(21-4)6-8-16/h5-8,13-14,17H,9-12H2,1-4H3
• InChIKey: OTYILPUYVQNPFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-methoxyphenoxy)piperidin-1-yl]-2-(propan-2-yloxy)propan-1-one
• IUPAC Traditional name: 2-isopropoxy-1-[4-(4-methoxyphenoxy)piperidin-1-yl]propan-1-one
• Synonyms: 1-(2-isopropoxypropanoyl)-4-(4-methoxyphenoxy)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0796294
• LogD (pH = 7.4): 2.0796294
• Log P: 2.0796294
• Molar Refractivity: 88.8214 cm^3
• Polarizability: 34.956165 Å^3
• Polar Surface Area: 48.0 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: 2.95
• LOG S: -4.06
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 6