N-[1-(hydroxymethyl)cyclopentyl]-3-{[(5-methylthiophen-2-yl)methyl]amino}benzamide

• ChemBase ID: 429697
• Molecular Formular: C19H24N2O2S
• Molecular Mass: 344.47106
• Monoisotopic Mass: 344.15584902
• SMILES: C(=O)(NC1(CO)CCCC1)c1cc(NCc2sc(cc2)C)ccc1
• Canonical SMILES: OCC1(CCCC1)NC(=O)c1cccc(c1)NCc1ccc(s1)C
• InChI: InChI=1S/C19H24N2O2S/c1-14-7-8-17(24-14)12-20-16-6-4-5-15(11-16)18(23)21-19(13-22)9-2-3-10-19/h4-8,11,20,22H,2-3,9-10,12-13H2,1H3,(H,21,23)
• InChIKey: SVYPYWMZKMHVNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(hydroxymethyl)cyclopentyl]-3-{[(5-methylthiophen-2-yl)methyl]amino}benzamide
• IUPAC Traditional name: N-[1-(hydroxymethyl)cyclopentyl]-3-{[(5-methylthiophen-2-yl)methyl]amino}benzamide
• Synonyms: N-[1-(hydroxymethyl)cyclopentyl]-3-{[(5-methyl-2-thienyl)methyl]amino}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.644847
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.3910742
• LogD (pH = 7.4): 3.3919134
• Log P: 3.3919241
• Molar Refractivity: 99.3808 cm^3
• Polarizability: 37.089493 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 3.2
• LOG S: -4.45
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 6