N-[(5-methylthiophen-2-yl)methyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide

• ChemBase ID: 469672
• Molecular Formular: C19H27N3O3S
• Molecular Mass: 377.50098
• Monoisotopic Mass: 377.17731274
• SMILES: N1(C(=O)CCC(C(=O)NCc2sc(cc2)C)C1)CCCN1C(=O)CCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCCC1=O)NCc1ccc(s1)C
• InChI: InChI=1S/C19H27N3O3S/c1-14-5-7-16(26-14)12-20-19(25)15-6-8-18(24)22(13-15)11-3-10-21-9-2-4-17(21)23/h5,7,15H,2-4,6,8-13H2,1H3,(H,20,25)
• InChIKey: NHXAMGKAPMGWPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-methylthiophen-2-yl)methyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
• IUPAC Traditional name: N-[(5-methylthiophen-2-yl)methyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
• Synonyms: N-[(5-methyl-2-thienyl)methyl]-6-oxo-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.279209
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6997375
• LogD (pH = 7.4): 0.6997377
• Log P: 0.6997377
• Molar Refractivity: 101.1702 cm^3
• Polarizability: 38.742935 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.9
• LOG S: -2.43
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 7