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

• ChemBase ID: 372908
• Molecular Formular: C18H21N3O2S
• Molecular Mass: 343.44324
• Monoisotopic Mass: 343.13544793
• SMILES: N1(C(=O)CCC(C(=O)NCc2sc(cc2)C)C1)Cc1ncccc1
• Canonical SMILES: Cc1ccc(s1)CNC(=O)C1CCC(=O)N(C1)Cc1ccccn1
• InChI: InChI=1S/C18H21N3O2S/c1-13-5-7-16(24-13)10-20-18(23)14-6-8-17(22)21(11-14)12-15-4-2-3-9-19-15/h2-5,7,9,14H,6,8,10-12H2,1H3,(H,20,23)
• InChIKey: LRKITNGWVWFUSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.186828
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7378224
• LogD (pH = 7.4): 1.7552812
• Log P: 1.7555088
• Molar Refractivity: 93.0527 cm^3
• Polarizability: 35.87098 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.08
• LOG S: -3.42
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5