N-(5-chloro-2-methoxyphenyl)-3-[1-(cyclopent-1-ene-1-carbonyl)piperidin-3-yl]propanamide

• ChemBase ID: 483070
• Molecular Formular: C21H27ClN2O3
• Molecular Mass: 390.90368
• Monoisotopic Mass: 390.17102041
• SMILES: N1(C(=O)C2=CCCC2)CC(CCC(=O)Nc2cc(ccc2OC)Cl)CCC1
• Canonical SMILES: COc1ccc(cc1NC(=O)CCC1CCCN(C1)C(=O)C1=CCCC1)Cl
• InChI: InChI=1S/C21H27ClN2O3/c1-27-19-10-9-17(22)13-18(19)23-20(25)11-8-15-5-4-12-24(14-15)21(26)16-6-2-3-7-16/h6,9-10,13,15H,2-5,7-8,11-12,14H2,1H3,(H,23,25)
• InChIKey: BFZCINBJOBXUBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-chloro-2-methoxyphenyl)-3-[1-(cyclopent-1-ene-1-carbonyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-(5-chloro-2-methoxyphenyl)-3-[1-(cyclopent-1-ene-1-carbonyl)piperidin-3-yl]propanamide
• Synonyms: N-(5-chloro-2-methoxyphenyl)-3-[1-(1-cyclopenten-1-ylcarbonyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.302462
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6012926
• LogD (pH = 7.4): 3.6012897
• Log P: 3.601295
• Molar Refractivity: 108.7627 cm^3
• Polarizability: 41.210888 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.65
• LOG S: -5.93
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5