N-{2-[4-(pyridin-3-ylmethyl)morpholin-2-yl]ethyl}thiophene-3-carboxamide

• ChemBase ID: 513904
• Molecular Formular: C17H21N3O2S
• Molecular Mass: 331.43254
• Monoisotopic Mass: 331.13544793
• SMILES: c1(C(=O)NCCC2OCCN(Cc3cnccc3)C2)cscc1
• Canonical SMILES: O=C(c1cscc1)NCCC1OCCN(C1)Cc1cccnc1
• InChI: InChI=1S/C17H21N3O2S/c21-17(15-4-9-23-13-15)19-6-3-16-12-20(7-8-22-16)11-14-2-1-5-18-10-14/h1-2,4-5,9-10,13,16H,3,6-8,11-12H2,(H,19,21)
• InChIKey: JPWZVNKSFPZPIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[4-(pyridin-3-ylmethyl)morpholin-2-yl]ethyl}thiophene-3-carboxamide
• IUPAC Traditional name: N-{2-[4-(pyridin-3-ylmethyl)morpholin-2-yl]ethyl}thiophene-3-carboxamide
• Synonyms: N-{2-[4-(pyridin-3-ylmethyl)morpholin-2-yl]ethyl}thiophene-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.960972
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.1758947
• LogD (pH = 7.4): 1.1982268
• Log P: 1.2546757
• Molar Refractivity: 91.2238 cm^3
• Polarizability: 34.908768 Å^3
• Polar Surface Area: 54.46 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: 0.52
• LOG S: -0.76
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6