4-{3-[(3,4-dimethylphenyl)amino]piperidine-1-carbonyl}benzaldehyde

• ChemBase ID: 724453
• Molecular Formular: C21H24N2O2
• Molecular Mass: 336.42746
• Monoisotopic Mass: 336.18377802
• SMILES: N1(C(=O)c2ccc(C=O)cc2)CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: O=Cc1ccc(cc1)C(=O)N1CCCC(C1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C21H24N2O2/c1-15-5-10-19(12-16(15)2)22-20-4-3-11-23(13-20)21(25)18-8-6-17(14-24)7-9-18/h5-10,12,14,20,22H,3-4,11,13H2,1-2H3
• InChIKey: OVERFAXYHIEMTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6010711
• LogD (pH = 7.4): 3.748402
• Log P: 3.7506468
• Molar Refractivity: 103.0902 cm^3
• Polarizability: 37.79663 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.69
• LOG S: -4.96
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4