N-({1-[2-(morpholin-4-yl)-2-oxoethyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)thiophene-2-carboxamide

• ChemBase ID: 507144
• Molecular Formular: C17H23N3O3S
• Molecular Mass: 349.44782
• Monoisotopic Mass: 349.14601261
• SMILES: C(=O)(N1CCOCC1)CN1CC(=CCC1)CNC(=O)c1sccc1
• Canonical SMILES: O=C(N1CCOCC1)CN1CCC=C(C1)CNC(=O)c1cccs1
• InChI: InChI=1S/C17H23N3O3S/c21-16(20-6-8-23-9-7-20)13-19-5-1-3-14(12-19)11-18-17(22)15-4-2-10-24-15/h2-4,10H,1,5-9,11-13H2,(H,18,22)
• InChIKey: NUPGHJIPKWOYCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-(morpholin-4-yl)-2-oxoethyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)thiophene-2-carboxamide
• IUPAC Traditional name: N-({1-[2-(morpholin-4-yl)-2-oxoethyl]-5,6-dihydro-2H-pyridin-3-yl}methyl)thiophene-2-carboxamide
• Synonyms: N-{[1-(2-morpholin-4-yl-2-oxoethyl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}thiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.157932
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2665347
• LogD (pH = 7.4): 0.049238812
• Log P: 0.17602451
• Molar Refractivity: 94.5858 cm^3
• Polarizability: 35.70423 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.91
• LOG S: -2.53
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5