3-(2-methoxybenzoyl)-1-[4-(piperidin-1-ylmethyl)benzoyl]piperidine

• ChemBase ID: 370307
• Molecular Formular: C26H32N2O3
• Molecular Mass: 420.54388
• Monoisotopic Mass: 420.24129289
• SMILES: N1(C(=O)c2ccc(CN3CCCCC3)cc2)CC(C(=O)c2c(OC)cccc2)CCC1
• Canonical SMILES: COc1ccccc1C(=O)C1CCCN(C1)C(=O)c1ccc(cc1)CN1CCCCC1
• InChI: InChI=1S/C26H32N2O3/c1-31-24-10-4-3-9-23(24)25(29)22-8-7-17-28(19-22)26(30)21-13-11-20(12-14-21)18-27-15-5-2-6-16-27/h3-4,9-14,22H,2,5-8,15-19H2,1H3
• InChIKey: VUORXJCEAPCQMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxybenzoyl)-1-[4-(piperidin-1-ylmethyl)benzoyl]piperidine
• IUPAC Traditional name: 3-(2-methoxybenzoyl)-1-[4-(piperidin-1-ylmethyl)benzoyl]piperidine
• Synonyms: (2-methoxyphenyl){1-[4-(1-piperidinylmethyl)benzoyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.92096
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7165007
• LogD (pH = 7.4): 2.334927
• Log P: 3.888587
• Molar Refractivity: 124.1227 cm^3
• Polarizability: 47.491264 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.2
• LOG S: -3.98
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5