N-cyclopentyl-2-{[(3,4-dichlorophenyl)methyl]amino}propanamide

• ChemBase ID: 457050
• Molecular Formular: C15H20Cl2N2O
• Molecular Mass: 315.2381
• Monoisotopic Mass: 314.09526863
• SMILES: C(=O)(NC1CCCC1)C(NCc1cc(c(cc1)Cl)Cl)C
• Canonical SMILES: O=C(C(NCc1ccc(c(c1)Cl)Cl)C)NC1CCCC1
• InChI: InChI=1S/C15H20Cl2N2O/c1-10(15(20)19-12-4-2-3-5-12)18-9-11-6-7-13(16)14(17)8-11/h6-8,10,12,18H,2-5,9H2,1H3,(H,19,20)
• InChIKey: QTRLGIPKYKBXLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-2-{[(3,4-dichlorophenyl)methyl]amino}propanamide
• IUPAC Traditional name: N-cyclopentyl-2-{[(3,4-dichlorophenyl)methyl]amino}propanamide
• Synonyms: N-cyclopentyl-2-[(3,4-dichlorobenzyl)amino]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.972711
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0833561
• LogD (pH = 7.4): 2.8176525
• Log P: 3.5578668
• Molar Refractivity: 82.6262 cm^3
• Polarizability: 32.68002 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.7
• LOG S: -4.66
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 5