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

• ChemBase ID: 340113
• Molecular Formular: C20H25ClN2O2
• Molecular Mass: 360.8777
• Monoisotopic Mass: 360.16045573
• SMILES: N1(C(=O)C2=CCCC2)CC(CCC(=O)Nc2ccc(Cl)cc2)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1)Cl)CCC1CCCN(C1)C(=O)C1=CCCC1
• InChI: InChI=1S/C20H25ClN2O2/c21-17-8-10-18(11-9-17)22-19(24)12-7-15-4-3-13-23(14-15)20(25)16-5-1-2-6-16/h5,8-11,15H,1-4,6-7,12-14H2,(H,22,24)
• InChIKey: UWAIDJIWIUKVAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chlorophenyl)-3-[1-(cyclopent-1-ene-1-carbonyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-(4-chlorophenyl)-3-[1-(cyclopent-1-ene-1-carbonyl)piperidin-3-yl]propanamide
• Synonyms: N-(4-chlorophenyl)-3-[1-(1-cyclopenten-1-ylcarbonyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.144689
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.758964
• LogD (pH = 7.4): 3.758966
• Log P: 3.7589662
• Molar Refractivity: 102.2995 cm^3
• Polarizability: 38.680748 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.23
• LOG S: -6.07
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5