4-[3-(4-chlorobenzoyl)piperidine-1-carbonyl]benzaldehyde

• ChemBase ID: 682001
• Molecular Formular: C20H18ClNO3
• Molecular Mass: 355.81482
• Monoisotopic Mass: 355.09752112
• SMILES: N1(C(=O)c2ccc(C=O)cc2)CC(C(=O)c2ccc(cc2)Cl)CCC1
• Canonical SMILES: O=Cc1ccc(cc1)C(=O)N1CCCC(C1)C(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C20H18ClNO3/c21-18-9-7-15(8-10-18)19(24)17-2-1-11-22(12-17)20(25)16-5-3-14(13-23)4-6-16/h3-10,13,17H,1-2,11-12H2
• InChIKey: WOWPNUUQJKNJTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.34699
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5710423
• LogD (pH = 7.4): 3.5710423
• Log P: 3.5710423
• Molar Refractivity: 98.3636 cm^3
• Polarizability: 36.900204 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.48
• LOG S: -3.96
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 4