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

• ChemBase ID: 383151
• Molecular Formular: C22H25ClN2O4S
• Molecular Mass: 448.9629
• Monoisotopic Mass: 448.12235597
• SMILES: c1(C(=O)N2CC(CCC(=O)Nc3cc(c(cc3)OC)Cl)CCC2)cc(sc1)C(=O)C
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)CCC1CCCN(C1)C(=O)c1csc(c1)C(=O)C
• InChI: InChI=1S/C22H25ClN2O4S/c1-14(26)20-10-16(13-30-20)22(28)25-9-3-4-15(12-25)5-8-21(27)24-17-6-7-19(29-2)18(23)11-17/h6-7,10-11,13,15H,3-5,8-9,12H2,1-2H3,(H,24,27)
• InChIKey: YHWSHZYRZXYUIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.2619295
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4066768
• LogD (pH = 7.4): 3.406677
• Log P: 3.406677
• Molar Refractivity: 119.2488 cm^3
• Polarizability: 44.85243 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: -5.98
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 6