N-(2-methoxyethyl)-1-[1-(thiophene-3-carbonyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase ID: 698378
• Molecular Formular: C19H29N3O3S
• Molecular Mass: 379.51686
• Monoisotopic Mass: 379.1929628
• SMILES: C(=O)(c1cscc1)N1CCC(N2CC(C(=O)NCCOC)CCC2)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)C(=O)c1cscc1
• InChI: InChI=1S/C19H29N3O3S/c1-25-11-7-20-18(23)15-3-2-8-22(13-15)17-4-9-21(10-5-17)19(24)16-6-12-26-14-16/h6,12,14-15,17H,2-5,7-11,13H2,1H3,(H,20,23)
• InChIKey: IJAGXSOSTFMZPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-1-[1-(thiophene-3-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC Traditional name: N-(2-methoxyethyl)-1-[1-(thiophene-3-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• Synonyms: N-(2-methoxyethyl)-1'-(3-thienylcarbonyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.59893
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.6998305
• LogD (pH = 7.4): -1.3910316
• Log P: 0.67726237
• Molar Refractivity: 103.477 cm^3
• Polarizability: 39.61248 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.57
• LOG S: -2.45
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6