3-[1-(5-acetylthiophene-2-carbonyl)piperidin-3-yl]-N-(3-chloro-4-methoxyphenyl)propanamide

• ChemBase ID: 509543
• Molecular Formular: C22H25ClN2O4S
• Molecular Mass: 448.9629
• Monoisotopic Mass: 448.12235597
• SMILES: c1(sc(cc1)C(=O)C)C(=O)N1CC(CCC(=O)Nc2cc(c(cc2)OC)Cl)CCC1
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)CCC1CCCN(C1)C(=O)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C22H25ClN2O4S/c1-14(26)19-8-9-20(30-19)22(28)25-11-3-4-15(13-25)5-10-21(27)24-16-6-7-18(29-2)17(23)12-16/h6-9,12,15H,3-5,10-11,13H2,1-2H3,(H,24,27)
• InChIKey: KOYHDHOKVNKUPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(5-acetylthiophene-2-carbonyl)piperidin-3-yl]-N-(3-chloro-4-methoxyphenyl)propanamide
• IUPAC Traditional name: 3-[1-(5-acetylthiophene-2-carbonyl)piperidin-3-yl]-N-(3-chloro-4-methoxyphenyl)propanamide
• Synonyms: 3-{1-[(5-acetyl-2-thienyl)carbonyl]-3-piperidinyl}-N-(3-chloro-4-methoxyphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.236272
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5391164
• LogD (pH = 7.4): 3.5391164
• Log P: 3.5391164
• Molar Refractivity: 119.0329 cm^3
• Polarizability: 44.857883 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.97
• LOG S: -5.18
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 6