2-methyl-5-[3-(4-phenoxybenzoyl)piperidine-1-carbonyl]pyridine

• ChemBase ID: 827740
• Molecular Formular: C25H24N2O3
• Molecular Mass: 400.46966
• Monoisotopic Mass: 400.17869264
• SMILES: N1(C(=O)c2cnc(cc2)C)CC(C(=O)c2ccc(Oc3ccccc3)cc2)CCC1
• Canonical SMILES: Cc1ccc(cn1)C(=O)N1CCCC(C1)C(=O)c1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C25H24N2O3/c1-18-9-10-20(16-26-18)25(29)27-15-5-6-21(17-27)24(28)19-11-13-23(14-12-19)30-22-7-3-2-4-8-22/h2-4,7-14,16,21H,5-6,15,17H2,1H3
• InChIKey: JIKJZEGFTZVOFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-[3-(4-phenoxybenzoyl)piperidine-1-carbonyl]pyridine
• IUPAC Traditional name: 2-methyl-5-[3-(4-phenoxybenzoyl)piperidine-1-carbonyl]pyridine
• Synonyms: {1-[(6-methyl-3-pyridinyl)carbonyl]-3-piperidinyl}(4-phenoxyphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.497992
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6397796
• LogD (pH = 7.4): 3.668106
• Log P: 3.6684804
• Molar Refractivity: 115.6502 cm^3
• Polarizability: 44.321674 Å^3
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.45
• LOG S: -5.29
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 5