1-(3-{[3-(2H-1,3-benzodioxole-5-carbonyl)piperidin-1-yl]methyl}phenyl)ethan-1-one

• ChemBase ID: 599957
• Molecular Formular: C22H23NO4
• Molecular Mass: 365.42232
• Monoisotopic Mass: 365.16270822
• SMILES: C(=O)(C1CN(Cc2cc(C(=O)C)ccc2)CCC1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)C1CCCN(C1)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C22H23NO4/c1-15(24)17-5-2-4-16(10-17)12-23-9-3-6-19(13-23)22(25)18-7-8-20-21(11-18)27-14-26-20/h2,4-5,7-8,10-11,19H,3,6,9,12-14H2,1H3
• InChIKey: UJZLLPNINZSONY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{[3-(2H-1,3-benzodioxole-5-carbonyl)piperidin-1-yl]methyl}phenyl)ethan-1-one
• IUPAC Traditional name: 1-(3-{[3-(2H-1,3-benzodioxole-5-carbonyl)piperidin-1-yl]methyl}phenyl)ethanone
• Synonyms: 1-(3-{[3-(1,3-benzodioxol-5-ylcarbonyl)-1-piperidinyl]methyl}phenyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.925116
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4793713
• LogD (pH = 7.4): 2.9044662
• Log P: 3.0787807
• Molar Refractivity: 102.8154 cm^3
• Polarizability: 39.855885 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.38
• LOG S: -2.13
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 5