3-(3,4-dimethoxybenzoyl)-1-(3-phenylbenzoyl)piperidine

• ChemBase ID: 686552
• Molecular Formular: C27H27NO4
• Molecular Mass: 429.50758
• Monoisotopic Mass: 429.19400835
• SMILES: N1(C(=O)c2cc(c3ccccc3)ccc2)CC(C(=O)c2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)C(=O)c1cccc(c1)c1ccccc1
• InChI: InChI=1S/C27H27NO4/c1-31-24-14-13-21(17-25(24)32-2)26(29)23-12-7-15-28(18-23)27(30)22-11-6-10-20(16-22)19-8-4-3-5-9-19/h3-6,8-11,13-14,16-17,23H,7,12,15,18H2,1-2H3
• InChIKey: PQPIZBPPUNPRNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxybenzoyl)-1-(3-phenylbenzoyl)piperidine
• IUPAC Traditional name: 3-(3,4-dimethoxybenzoyl)-1-(3-phenylbenzoyl)piperidine
• Synonyms: [1-(3-biphenylylcarbonyl)-3-piperidinyl](3,4-dimethoxyphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.43586
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.586378
• LogD (pH = 7.4): 4.586378
• Log P: 4.586378
• Molar Refractivity: 125.0374 cm^3
• Polarizability: 49.124508 Å^3
• Polar Surface Area: 55.84 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: 4.74
• LOG S: -5.46
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 4