3-(3-chlorobenzoyl)-N-propylpiperidine-1-carboxamide

• ChemBase ID: 439707
• Molecular Formular: C16H21ClN2O2
• Molecular Mass: 308.80314
• Monoisotopic Mass: 308.1291556
• SMILES: N1(C(=O)NCCC)CC(C(=O)c2cc(Cl)ccc2)CCC1
• Canonical SMILES: CCCNC(=O)N1CCCC(C1)C(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C16H21ClN2O2/c1-2-8-18-16(21)19-9-4-6-13(11-19)15(20)12-5-3-7-14(17)10-12/h3,5,7,10,13H,2,4,6,8-9,11H2,1H3,(H,18,21)
• InChIKey: FYCIALHNWCYCJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chlorobenzoyl)-N-propylpiperidine-1-carboxamide
• IUPAC Traditional name: 3-(3-chlorobenzoyl)-N-propylpiperidine-1-carboxamide
• Synonyms: 3-(3-chlorobenzoyl)-N-propyl-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.455952
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7738264
• LogD (pH = 7.4): 2.7738264
• Log P: 2.7738266
• Molar Refractivity: 83.9551 cm^3
• Polarizability: 32.292007 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: 3.62
• LOG S: -4.69
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2