2-(2H-1,3-benzodioxol-5-yl)-1-[3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 692747
• Molecular Formular: C23H27NO5
• Molecular Mass: 397.46418
• Monoisotopic Mass: 397.18892297
• SMILES: N1(C(=O)Cc2cc3c(OCO3)cc2)CC(CO)(CCOc2ccccc2)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)Cc1ccc2c(c1)OCO2)CCOc1ccccc1
• InChI: InChI=1S/C23H27NO5/c25-16-23(10-12-27-19-5-2-1-3-6-19)9-4-11-24(15-23)22(26)14-18-7-8-20-21(13-18)29-17-28-20/h1-3,5-8,13,25H,4,9-12,14-17H2
• InChIKey: ZXZKWJRWPTYODU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-1-[3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-1-[3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]ethanone
• Synonyms: [1-(1,3-benzodioxol-5-ylacetyl)-3-(2-phenoxyethyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.066465
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5292473
• LogD (pH = 7.4): 2.5292473
• Log P: 2.5292475
• Molar Refractivity: 108.3241 cm^3
• Polarizability: 42.58314 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.7
• LOG S: -3.61
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 7