3-(3-methoxybenzoyl)piperidine

• ChemBase ID: 659496
• Molecular Formular: C13H17NO2
• Molecular Mass: 219.27958
• Monoisotopic Mass: 219.12592879
• SMILES: C(=O)(c1cc(OC)ccc1)C1CNCCC1
• Canonical SMILES: COc1cccc(c1)C(=O)C1CCCNC1
• InChI: InChI=1S/C13H17NO2/c1-16-12-6-2-4-10(8-12)13(15)11-5-3-7-14-9-11/h2,4,6,8,11,14H,3,5,7,9H2,1H3
• InChIKey: LTSCTVCRKWVZGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxybenzoyl)piperidine
• IUPAC Traditional name: 3-(3-methoxybenzoyl)piperidine
• Synonyms: (3-methoxyphenyl)(piperidin-3-yl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.397663
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5281023
• LogD (pH = 7.4): -0.37419716
• Log P: 1.6327074
• Molar Refractivity: 63.2016 cm^3
• Polarizability: 24.743391 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.03
• LOG S: -1.53
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3