3-(4-chloro-2-methylbenzoyl)-1-(2,3,4-trimethoxybenzoyl)piperidine

• ChemBase ID: 509813
• Molecular Formular: C23H26ClNO5
• Molecular Mass: 431.90924
• Monoisotopic Mass: 431.14995062
• SMILES: c1(C(=O)N2CC(C(=O)c3c(cc(cc3)Cl)C)CCC2)c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)C(=O)N1CCCC(C1)C(=O)c1ccc(cc1C)Cl
• InChI: InChI=1S/C23H26ClNO5/c1-14-12-16(24)7-8-17(14)20(26)15-6-5-11-25(13-15)23(27)18-9-10-19(28-2)22(30-4)21(18)29-3/h7-10,12,15H,5-6,11,13H2,1-4H3
• InChIKey: GTZOUSCZWIYBFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chloro-2-methylbenzoyl)-1-(2,3,4-trimethoxybenzoyl)piperidine
• IUPAC Traditional name: 3-(4-chloro-2-methylbenzoyl)-1-(2,3,4-trimethoxybenzoyl)piperidine
• Synonyms: (4-chloro-2-methylphenyl)[1-(2,3,4-trimethoxybenzoyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.452324
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.8989475
• LogD (pH = 7.4): 3.8989477
• Log P: 3.8989477
• Molar Refractivity: 116.2104 cm^3
• Polarizability: 44.356255 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.75
• LOG S: -4.12
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 3