N3-(2-methoxyethyl)-N3-[(3-methylthiophen-2-yl)methyl]piperidine-1,3-dicarboxamide

• ChemBase ID: 629295
• Molecular Formular: C16H25N3O3S
• Molecular Mass: 339.453
• Monoisotopic Mass: 339.16166268
• SMILES: C(=O)(C1CN(C(=O)N)CCC1)N(Cc1c(ccs1)C)CCOC
• Canonical SMILES: COCCN(C(=O)C1CCCN(C1)C(=O)N)Cc1sccc1C
• InChI: InChI=1S/C16H25N3O3S/c1-12-5-9-23-14(12)11-18(7-8-22-2)15(20)13-4-3-6-19(10-13)16(17)21/h5,9,13H,3-4,6-8,10-11H2,1-2H3,(H2,17,21)
• InChIKey: FIAUUIVIZQMZRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-(2-methoxyethyl)-N3-[(3-methylthiophen-2-yl)methyl]piperidine-1,3-dicarboxamide
• IUPAC Traditional name: N3-(2-methoxyethyl)-N3-[(3-methylthiophen-2-yl)methyl]piperidine-1,3-dicarboxamide
• Synonyms: N~3~-(2-methoxyethyl)-N~3~-[(3-methyl-2-thienyl)methyl]piperidine-1,3-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.469662
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.056746
• LogD (pH = 7.4): 1.0567462
• Log P: 1.0567462
• Molar Refractivity: 90.3667 cm^3
• Polarizability: 34.570618 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.8
• LOG S: -2.36
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 6