3-(3,4-dimethoxyphenyl)-1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]propan-1-one

• ChemBase ID: 483448
• Molecular Formular: C17H25NO5
• Molecular Mass: 323.3841
• Monoisotopic Mass: 323.17327291
• SMILES: N1(C(=O)CCc2cc(c(cc2)OC)OC)CC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(C1)C(=O)CCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C17H25NO5/c1-22-14-6-4-13(10-15(14)23-2)5-7-16(20)18-9-3-8-17(21,11-18)12-19/h4,6,10,19,21H,3,5,7-9,11-12H2,1-2H3
• InChIKey: AVKFYKMCHWQUBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxyphenyl)-1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(3,4-dimethoxyphenyl)-1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]propan-1-one
• Synonyms: 1-[3-(3,4-dimethoxyphenyl)propanoyl]-3-(hydroxymethyl)-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.559802
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.38975877
• LogD (pH = 7.4): 0.38975868
• Log P: 0.38975897
• Molar Refractivity: 86.194 cm^3
• Polarizability: 33.691303 Å^3
• Polar Surface Area: 79.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.47
• LOG S: -1.96
• Polar Surface Area: 79.23 Å^2
• Rotatable Bonds: 6