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

• ChemBase ID: 325119
• Molecular Formular: C21H25ClN4O2
• Molecular Mass: 400.9018
• Monoisotopic Mass: 400.16660374
• SMILES: N1(C(=O)CCC(C(=O)NCCNc2cnccc2)C1)CCc1ccc(Cl)cc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccc(cc1)Cl)NCCNc1cccnc1
• InChI: InChI=1S/C21H25ClN4O2/c22-18-6-3-16(4-7-18)9-13-26-15-17(5-8-20(26)27)21(28)25-12-11-24-19-2-1-10-23-14-19/h1-4,6-7,10,14,17,24H,5,8-9,11-13,15H2,(H,25,28)
• InChIKey: MWUDLLBZGKXVFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-chlorophenyl)ethyl]-6-oxo-N-{2-[(pyridin-3-yl)amino]ethyl}piperidine-3-carboxamide
• IUPAC Traditional name: 1-[2-(4-chlorophenyl)ethyl]-6-oxo-N-[2-(pyridin-3-ylamino)ethyl]piperidine-3-carboxamide
• Synonyms: 1-[2-(4-chlorophenyl)ethyl]-6-oxo-N-[2-(3-pyridinylamino)ethyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.180941
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2815369
• LogD (pH = 7.4): 1.552644
• Log P: 1.5580264
• Molar Refractivity: 110.8587 cm^3
• Polarizability: 42.143776 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.76
• LOG S: -2.77
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 8