N-{2-[(2-chlorophenyl)formamido]ethyl}-1-(2-methoxyacetyl)piperidine-3-carboxamide

• ChemBase ID: 719645
• Molecular Formular: C18H24ClN3O4
• Molecular Mass: 381.85386
• Monoisotopic Mass: 381.14553394
• SMILES: N1(C(=O)COC)CC(C(=O)NCCNC(=O)c2c(Cl)cccc2)CCC1
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)NCCNC(=O)c1ccccc1Cl
• InChI: InChI=1S/C18H24ClN3O4/c1-26-12-16(23)22-10-4-5-13(11-22)17(24)20-8-9-21-18(25)14-6-2-3-7-15(14)19/h2-3,6-7,13H,4-5,8-12H2,1H3,(H,20,24)(H,21,25)
• InChIKey: KWDZUYYFKVJODM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(2-chlorophenyl)formamido]ethyl}-1-(2-methoxyacetyl)piperidine-3-carboxamide
• IUPAC Traditional name: N-{2-[(2-chlorophenyl)formamido]ethyl}-1-(2-methoxyacetyl)piperidine-3-carboxamide
• Synonyms: N-{2-[(2-chlorobenzoyl)amino]ethyl}-1-(methoxyacetyl)piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.565041
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3687756
• LogD (pH = 7.4): 0.36877546
• Log P: 0.36877573
• Molar Refractivity: 98.5284 cm^3
• Polarizability: 37.77613 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.04
• LOG S: -3.26
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 7