N-{1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-2-methyl-1-oxopropan-2-yl}thiophene-2-carboxamide

• ChemBase ID: 855923
• Molecular Formular: C20H25N3O3S
• Molecular Mass: 387.4958
• Monoisotopic Mass: 387.16166268
• SMILES: C(=O)(C(NC(=O)c1sccc1)(C)C)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)C(NC(=O)c1cccs1)(C)C
• InChI: InChI=1S/C20H25N3O3S/c1-14-6-7-16(21-13-14)20(26)8-10-23(11-9-20)18(25)19(2,3)22-17(24)15-5-4-12-27-15/h4-7,12-13,26H,8-11H2,1-3H3,(H,22,24)
• InChIKey: ZAIRCSJWECYBRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-2-methyl-1-oxopropan-2-yl}thiophene-2-carboxamide
• IUPAC Traditional name: N-{1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-2-methyl-1-oxopropan-2-yl}thiophene-2-carboxamide
• Synonyms: N-{2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-1,1-dimethyl-2-oxoethyl}thiophene-2-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.349036
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6096773
• LogD (pH = 7.4): 1.7265338
• Log P: 1.7282672
• Molar Refractivity: 104.5692 cm^3
• Polarizability: 39.995804 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.28
• LOG S: -3.12
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 4