3-[1-(4-ethenylbenzoyl)piperidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase ID: 325543
• Molecular Formular: C25H31N3O2
• Molecular Mass: 405.53254
• Monoisotopic Mass: 405.24162725
• SMILES: N1(C(=O)c2ccc(C=C)cc2)CC(CCC(=O)N(CCc2ncccc2)C)CCC1
• Canonical SMILES: C=Cc1ccc(cc1)C(=O)N1CCCC(C1)CCC(=O)N(CCc1ccccn1)C
• InChI: InChI=1S/C25H31N3O2/c1-3-20-9-12-22(13-10-20)25(30)28-17-6-7-21(19-28)11-14-24(29)27(2)18-15-23-8-4-5-16-26-23/h3-5,8-10,12-13,16,21H,1,6-7,11,14-15,17-19H2,2H3
• InChIKey: DHWJURMLQMJFPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(4-ethenylbenzoyl)piperidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC Traditional name: 3-[1-(4-ethenylbenzoyl)piperidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• Synonyms: N-methyl-N-[2-(2-pyridinyl)ethyl]-3-[1-(4-vinylbenzoyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.213896
• LogD (pH = 7.4): 3.257285
• Log P: 3.2578697
• Molar Refractivity: 120.3456 cm^3
• Polarizability: 46.110508 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.15
• LOG S: -4.74
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 8