N-[(3-chlorophenyl)methyl]-3-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]propanamide

• ChemBase ID: 758968
• Molecular Formular: C22H29ClN2O2
• Molecular Mass: 388.93086
• Monoisotopic Mass: 388.19175586
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)NCc1cc(Cl)ccc1)C1CC=CCC1
• Canonical SMILES: O=C(NCc1cccc(c1)Cl)CCC1CCN(CC1)C(=O)C1CCC=CC1
• InChI: InChI=1S/C22H29ClN2O2/c23-20-8-4-5-18(15-20)16-24-21(26)10-9-17-11-13-25(14-12-17)22(27)19-6-2-1-3-7-19/h1-2,4-5,8,15,17,19H,3,6-7,9-14,16H2,(H,24,26)
• InChIKey: RFDAUOIHMHNQRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-chlorophenyl)methyl]-3-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]propanamide
• IUPAC Traditional name: N-[(3-chlorophenyl)methyl]-3-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]propanamide
• Synonyms: N-(3-chlorobenzyl)-3-[1-(3-cyclohexen-1-ylcarbonyl)-4-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.813235
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6201751
• LogD (pH = 7.4): 3.6201763
• Log P: 3.6201763
• Molar Refractivity: 110.2724 cm^3
• Polarizability: 42.37085 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.02
• LOG S: -5.3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6