N-[(1-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]methyl}piperidin-3-yl)methyl]pyridine-3-carboxamide

• ChemBase ID: 553112
• Molecular Formular: C22H27N3O2S
• Molecular Mass: 397.53368
• Monoisotopic Mass: 397.18239812
• SMILES: C(#CC(O)(C)C)c1sc(cc1)CN1CC(CNC(=O)c2cnccc2)CCC1
• Canonical SMILES: O=C(c1cccnc1)NCC1CCCN(C1)Cc1ccc(s1)C#CC(O)(C)C
• InChI: InChI=1S/C22H27N3O2S/c1-22(2,27)10-9-19-7-8-20(28-19)16-25-12-4-5-17(15-25)13-24-21(26)18-6-3-11-23-14-18/h3,6-8,11,14,17,27H,4-5,12-13,15-16H2,1-2H3,(H,24,26)
• InChIKey: VIJKBKVQADRIEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]methyl}piperidin-3-yl)methyl]pyridine-3-carboxamide
• IUPAC Traditional name: N-[(1-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]methyl}piperidin-3-yl)methyl]pyridine-3-carboxamide
• Synonyms: N-[(1-{[5-(3-hydroxy-3-methyl-1-butyn-1-yl)-2-thienyl]methyl}-3-piperidinyl)methyl]nicotinamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.74
• LOG S: -4.88
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 2

JChem

• Molar Refractivity: 110.8379 cm^3
• Polarizability: 42.926144 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.434531
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.28031987
• LogD (pH = 7.4): 1.4870313
• Log P: 2.532293