1-(3-benzoylpiperidin-1-yl)-2-(2H-1,3-benzodioxol-5-yloxy)ethan-1-one

• ChemBase ID: 505114
• Molecular Formular: C21H21NO5
• Molecular Mass: 367.39514
• Monoisotopic Mass: 367.14197278
• SMILES: N1(C(=O)COc2cc3c(OCO3)cc2)CC(C(=O)c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccccc1)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H21NO5/c23-20(13-25-17-8-9-18-19(11-17)27-14-26-18)22-10-4-7-16(12-22)21(24)15-5-2-1-3-6-15/h1-3,5-6,8-9,11,16H,4,7,10,12-14H2
• InChIKey: PYNNVRHYSKVAJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-benzoylpiperidin-1-yl)-2-(2H-1,3-benzodioxol-5-yloxy)ethan-1-one
• IUPAC Traditional name: 1-(3-benzoylpiperidin-1-yl)-2-(2H-1,3-benzodioxol-5-yloxy)ethanone
• Synonyms: {1-[(1,3-benzodioxol-5-yloxy)acetyl]-3-piperidinyl}(phenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.175743
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.540458
• LogD (pH = 7.4): 2.540458
• Log P: 2.540458
• Molar Refractivity: 98.0333 cm^3
• Polarizability: 38.3442 Å^3
• Polar Surface Area: 65.07 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: 2.86
• LOG S: -4.32
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 5