N-[1-(morpholine-4-carbonyl)piperidin-4-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

• ChemBase ID: 499525
• Molecular Formular: C19H27N3O3S
• Molecular Mass: 377.50098
• Monoisotopic Mass: 377.17731274
• SMILES: c1(scc2c1CCCC2)C(=O)NC1CCN(C(=O)N2CCOCC2)CC1
• Canonical SMILES: O=C(N1CCOCC1)N1CCC(CC1)NC(=O)c1scc2c1CCCC2
• InChI: InChI=1S/C19H27N3O3S/c23-18(17-16-4-2-1-3-14(16)13-26-17)20-15-5-7-21(8-6-15)19(24)22-9-11-25-12-10-22/h13,15H,1-12H2,(H,20,23)
• InChIKey: RUXWBGCWCJNTBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(morpholine-4-carbonyl)piperidin-4-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
• IUPAC Traditional name: N-[1-(morpholine-4-carbonyl)piperidin-4-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
• Synonyms: N-[1-(morpholin-4-ylcarbonyl)piperidin-4-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0030575
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5617042
• LogD (pH = 7.4): 1.5617044
• Log P: 1.5617044
• Molar Refractivity: 101.6721 cm^3
• Polarizability: 38.36177 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.31
• LOG S: -3.92
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 2