1-(2H-1,3-benzodioxol-4-ylmethyl)-3-(3-methoxybenzoyl)piperidine

• ChemBase ID: 385290
• Molecular Formular: C21H23NO4
• Molecular Mass: 353.41162
• Monoisotopic Mass: 353.16270822
• SMILES: c1(c2OCOc2ccc1)CN1CC(C(=O)c2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)C(=O)C1CCCN(C1)Cc1cccc2c1OCO2
• InChI: InChI=1S/C21H23NO4/c1-24-18-8-2-5-15(11-18)20(23)16-7-4-10-22(12-16)13-17-6-3-9-19-21(17)26-14-25-19/h2-3,5-6,8-9,11,16H,4,7,10,12-14H2,1H3
• InChIKey: HVXNIIQYPDBWGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-4-ylmethyl)-3-(3-methoxybenzoyl)piperidine
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-4-ylmethyl)-3-(3-methoxybenzoyl)piperidine
• Synonyms: [1-(1,3-benzodioxol-4-ylmethyl)-3-piperidinyl](3-methoxyphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.349636
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.379156
• LogD (pH = 7.4): 3.0135128
• Log P: 3.363462
• Molar Refractivity: 98.8758 cm^3
• Polarizability: 38.63953 Å^3
• Polar Surface Area: 48.0 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: 3.92
• LOG S: -2.24
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 4