N-(1-{3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl}-2-methyl-1-oxopropan-2-yl)thiophene-2-carboxamide

• ChemBase ID: 698756
• Molecular Formular: C17H27N3O3S
• Molecular Mass: 353.47958
• Monoisotopic Mass: 353.17731274
• SMILES: N1(C(=O)C(NC(=O)c2sccc2)(C)C)CC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(C1)C(=O)C(NC(=O)c1cccs1)(C)C)C
• InChI: InChI=1S/C17H27N3O3S/c1-16(2,18-14(21)13-7-5-10-24-13)15(22)20-9-6-8-17(23,12-20)11-19(3)4/h5,7,10,23H,6,8-9,11-12H2,1-4H3,(H,18,21)
• InChIKey: NHIQZKJXQWDQDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl}-2-methyl-1-oxopropan-2-yl)thiophene-2-carboxamide
• IUPAC Traditional name: N-(1-{3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl}-2-methyl-1-oxopropan-2-yl)thiophene-2-carboxamide
• Synonyms: N-(2-{3-[(dimethylamino)methyl]-3-hydroxy-1-piperidinyl}-1,1-dimethyl-2-oxoethyl)-2-thiophenecarboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.847239
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.398797
• LogD (pH = 7.4): -0.8018156
• Log P: 0.7982423
• Molar Refractivity: 95.2426 cm^3
• Polarizability: 36.597893 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.57
• LOG S: -2.26
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 5