1-{2-[3-(3-chlorophenyl)propanamido]ethyl}piperidine-3-carboxamide

• ChemBase ID: 689780
• Molecular Formular: C17H24ClN3O2
• Molecular Mass: 337.84436
• Monoisotopic Mass: 337.1557047
• SMILES: C1(C(=O)N)CN(CCNC(=O)CCc2cc(Cl)ccc2)CCC1
• Canonical SMILES: O=C(CCc1cccc(c1)Cl)NCCN1CCCC(C1)C(=O)N
• InChI: InChI=1S/C17H24ClN3O2/c18-15-5-1-3-13(11-15)6-7-16(22)20-8-10-21-9-2-4-14(12-21)17(19)23/h1,3,5,11,14H,2,4,6-10,12H2,(H2,19,23)(H,20,22)
• InChIKey: OFPIUNKEZLGCCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[3-(3-chlorophenyl)propanamido]ethyl}piperidine-3-carboxamide
• IUPAC Traditional name: 1-{2-[3-(3-chlorophenyl)propanamido]ethyl}piperidine-3-carboxamide
• Synonyms: 1-(2-{[3-(3-chlorophenyl)propanoyl]amino}ethyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.103837
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2884513
• LogD (pH = 7.4): 0.47475323
• Log P: 1.5170609
• Molar Refractivity: 91.5595 cm^3
• Polarizability: 35.675125 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.98
• LOG S: -1.7
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 7