1-[2-(4-chlorophenyl)ethyl]-6-oxo-N-[3-(pyridin-2-yl)propyl]piperidine-3-carboxamide

• ChemBase ID: 635539
• Molecular Formular: C22H26ClN3O2
• Molecular Mass: 399.91374
• Monoisotopic Mass: 399.17135477
• SMILES: N1(C(=O)CCC(C(=O)NCCCc2ncccc2)C1)CCc1ccc(Cl)cc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccc(cc1)Cl)NCCCc1ccccn1
• InChI: InChI=1S/C22H26ClN3O2/c23-19-9-6-17(7-10-19)12-15-26-16-18(8-11-21(26)27)22(28)25-14-3-5-20-4-1-2-13-24-20/h1-2,4,6-7,9-10,13,18H,3,5,8,11-12,14-16H2,(H,25,28)
• InChIKey: XKCQLRQSUUCXMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-chlorophenyl)ethyl]-6-oxo-N-[3-(pyridin-2-yl)propyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-[2-(4-chlorophenyl)ethyl]-6-oxo-N-[3-(pyridin-2-yl)propyl]piperidine-3-carboxamide
• Synonyms: 1-[2-(4-chlorophenyl)ethyl]-6-oxo-N-[3-(2-pyridinyl)propyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.225169
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5677676
• LogD (pH = 7.4): 2.6145139
• Log P: 2.6151464
• Molar Refractivity: 110.1207 cm^3
• Polarizability: 42.83273 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.83
• LOG S: -4.95
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 8