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

• ChemBase ID: 662724
• Molecular Formular: C20H24ClN3O3
• Molecular Mass: 389.87586
• Monoisotopic Mass: 389.15061932
• SMILES: C(=O)(N1CC(CCC(=O)Nc2cc(ccc2OC)Cl)CCC1)c1c[nH]cc1
• Canonical SMILES: COc1ccc(cc1NC(=O)CCC1CCCN(C1)C(=O)c1cc[nH]c1)Cl
• InChI: InChI=1S/C20H24ClN3O3/c1-27-18-6-5-16(21)11-17(18)23-19(25)7-4-14-3-2-10-24(13-14)20(26)15-8-9-22-12-15/h5-6,8-9,11-12,14,22H,2-4,7,10,13H2,1H3,(H,23,25)
• InChIKey: SGUYKRJWPWGNKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-chloro-2-methoxyphenyl)-3-[1-(1H-pyrrole-3-carbonyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-(5-chloro-2-methoxyphenyl)-3-[1-(1H-pyrrole-3-carbonyl)piperidin-3-yl]propanamide
• Synonyms: N-(5-chloro-2-methoxyphenyl)-3-[1-(1H-pyrrol-3-ylcarbonyl)piperidin-3-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.300756
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.016032
• LogD (pH = 7.4): 3.016027
• Log P: 3.0160322
• Molar Refractivity: 106.7149 cm^3
• Polarizability: 40.08077 Å^3
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.67
• LOG S: -3.47
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 6