1-(3-methylthiophene-2-carbonyl)-3-[3-(propan-2-yloxy)benzoyl]piperidine

• ChemBase ID: 425781
• Molecular Formular: C21H25NO3S
• Molecular Mass: 371.4931
• Monoisotopic Mass: 371.15551467
• SMILES: C(=O)(c1c(ccs1)C)N1CC(C(=O)c2cc(OC(C)C)ccc2)CCC1
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)C(=O)c1sccc1C)C
• InChI: InChI=1S/C21H25NO3S/c1-14(2)25-18-8-4-6-16(12-18)19(23)17-7-5-10-22(13-17)21(24)20-15(3)9-11-26-20/h4,6,8-9,11-12,14,17H,5,7,10,13H2,1-3H3
• InChIKey: IMRXAZKHWQTPRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methylthiophene-2-carbonyl)-3-[3-(propan-2-yloxy)benzoyl]piperidine
• IUPAC Traditional name: 3-(3-isopropoxybenzoyl)-1-(3-methylthiophene-2-carbonyl)piperidine
• Synonyms: (3-isopropoxyphenyl){1-[(3-methyl-2-thienyl)carbonyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.242138
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.2965097
• LogD (pH = 7.4): 4.2965097
• Log P: 4.2965097
• Molar Refractivity: 104.5365 cm^3
• Polarizability: 39.758842 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.29
• LOG S: -4.93
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4