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

• ChemBase ID: 600413
• Molecular Formular: C22H18ClNO4
• Molecular Mass: 395.83562
• Monoisotopic Mass: 395.09243574
• SMILES: c1(C(=O)N2CC(C(=O)c3ccc(cc3)Cl)CCC2)c(=O)oc2c(c1)cccc2
• Canonical SMILES: Clc1ccc(cc1)C(=O)C1CCCN(C1)C(=O)c1cc2ccccc2oc1=O
• InChI: InChI=1S/C22H18ClNO4/c23-17-9-7-14(8-10-17)20(25)16-5-3-11-24(13-16)21(26)18-12-15-4-1-2-6-19(15)28-22(18)27/h1-2,4,6-10,12,16H,3,5,11,13H2
• InChIKey: XJYRWWBIJANCOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.346947
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5983138
• LogD (pH = 7.4): 3.598314
• Log P: 3.598314
• Molar Refractivity: 106.0883 cm^3
• Polarizability: 40.602066 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.31
• LOG S: -4.44
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 3