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

• ChemBase ID: 554428
• Molecular Formular: C17H22ClN3O3
• Molecular Mass: 351.82788
• Monoisotopic Mass: 351.13496926
• SMILES: N1(C(=O)C)CC(C(=O)NCCNC(=O)c2c(Cl)cccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)C)NCCNC(=O)c1ccccc1Cl
• InChI: InChI=1S/C17H22ClN3O3/c1-12(22)21-10-4-5-13(11-21)16(23)19-8-9-20-17(24)14-6-2-3-7-15(14)18/h2-3,6-7,13H,4-5,8-11H2,1H3,(H,19,23)(H,20,24)
• InChIKey: BQDLBVIIEFSIPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.5651045
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.54289705
• LogD (pH = 7.4): 0.542897
• Log P: 0.5428973
• Molar Refractivity: 92.075 cm^3
• Polarizability: 35.213535 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.12
• LOG S: -3.18
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 5