1-[1-(2H-1,3-benzodioxol-5-ylmethyl)-4-phenylpiperidin-4-yl]ethan-1-one

• ChemBase ID: 495433
• Molecular Formular: C21H23NO3
• Molecular Mass: 337.41222
• Monoisotopic Mass: 337.1677936
• SMILES: C1(CCN(Cc2cc3c(OCO3)cc2)CC1)(C(=O)C)c1ccccc1
• Canonical SMILES: CC(=O)C1(CCN(CC1)Cc1ccc2c(c1)OCO2)c1ccccc1
• InChI: InChI=1S/C21H23NO3/c1-16(23)21(18-5-3-2-4-6-18)9-11-22(12-10-21)14-17-7-8-19-20(13-17)25-15-24-19/h2-8,13H,9-12,14-15H2,1H3
• InChIKey: ZRNYPUYMSSQXAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2H-1,3-benzodioxol-5-ylmethyl)-4-phenylpiperidin-4-yl]ethan-1-one
• IUPAC Traditional name: 1-[1-(2H-1,3-benzodioxol-5-ylmethyl)-4-phenylpiperidin-4-yl]ethanone
• Synonyms: 1-[1-(1,3-benzodioxol-5-ylmethyl)-4-phenyl-4-piperidinyl]ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.587957
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.259742
• LogD (pH = 7.4): 3.00984
• Log P: 3.6304305
• Molar Refractivity: 96.8966 cm^3
• Polarizability: 37.98548 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.08
• LOG S: -3.28
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4