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

• ChemBase ID: 557086
• Molecular Formular: C21H28N2O2
• Molecular Mass: 340.45922
• Monoisotopic Mass: 340.21507815
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)Nc1cc(ccc1)C)C1=CCCC1
• Canonical SMILES: O=C(Nc1cccc(c1)C)CCC1CCN(CC1)C(=O)C1=CCCC1
• InChI: InChI=1S/C21H28N2O2/c1-16-5-4-8-19(15-16)22-20(24)10-9-17-11-13-23(14-12-17)21(25)18-6-2-3-7-18/h4-6,8,15,17H,2-3,7,9-14H2,1H3,(H,22,24)
• InChIKey: WDXVAIKTTPJCLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.218746
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5903873
• LogD (pH = 7.4): 3.590389
• Log P: 3.5903893
• Molar Refractivity: 102.6129 cm^3
• Polarizability: 38.581844 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: 3.75
• LOG S: -5.88
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5