3-[3-(3,4-dimethoxybenzoyl)piperidine-1-carbonyl]-2H-chromen-2-one

• ChemBase ID: 333844
• Molecular Formular: C24H23NO6
• Molecular Mass: 421.44252
• Monoisotopic Mass: 421.15253746
• SMILES: c1(C(=O)N2CC(C(=O)c3cc(c(cc3)OC)OC)CCC2)c(=O)oc2c(c1)cccc2
• Canonical SMILES: COc1ccc(cc1OC)C(=O)C1CCCN(C1)C(=O)c1cc2ccccc2oc1=O
• InChI: InChI=1S/C24H23NO6/c1-29-20-10-9-16(13-21(20)30-2)22(26)17-7-5-11-25(14-17)23(27)18-12-15-6-3-4-8-19(15)31-24(18)28/h3-4,6,8-10,12-13,17H,5,7,11,14H2,1-2H3
• InChIKey: JPSPIXQGSZAAGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(3,4-dimethoxybenzoyl)piperidine-1-carbonyl]-2H-chromen-2-one
• IUPAC Traditional name: 3-[3-(3,4-dimethoxybenzoyl)piperidine-1-carbonyl]chromen-2-one
• Synonyms: 3-{[3-(3,4-dimethoxybenzoyl)-1-piperidinyl]carbonyl}-2H-chromen-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.435816
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6789267
• LogD (pH = 7.4): 2.678927
• Log P: 2.678927
• Molar Refractivity: 114.2099 cm^3
• Polarizability: 43.774063 Å^3
• Polar Surface Area: 82.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.42
• LOG S: -3.37
• Polar Surface Area: 86.05 Å^2
• Rotatable Bonds: 3