N-[(1-methylpiperidin-2-yl)methyl]-3-(4-methylthiophen-2-yl)-5-(morpholine-4-sulfonyl)benzamide

• ChemBase ID: 496495
• Molecular Formular: C23H31N3O4S2
• Molecular Mass: 477.63994
• Monoisotopic Mass: 477.17559849
• SMILES: S(=O)(=O)(c1cc(c2scc(c2)C)cc(C(=O)NCC2N(C)CCCC2)c1)N1CCOCC1
• Canonical SMILES: Cc1csc(c1)c1cc(cc(c1)S(=O)(=O)N1CCOCC1)C(=O)NCC1CCCCN1C
• InChI: InChI=1S/C23H31N3O4S2/c1-17-11-22(31-16-17)18-12-19(23(27)24-15-20-5-3-4-6-25(20)2)14-21(13-18)32(28,29)26-7-9-30-10-8-26/h11-14,16,20H,3-10,15H2,1-2H3,(H,24,27)
• InChIKey: FSMMRRPCGNTSGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-methylpiperidin-2-yl)methyl]-3-(4-methylthiophen-2-yl)-5-(morpholine-4-sulfonyl)benzamide
• IUPAC Traditional name: N-[(1-methylpiperidin-2-yl)methyl]-3-(4-methylthiophen-2-yl)-5-(morpholine-4-sulfonyl)benzamide
• Synonyms: N-[(1-methyl-2-piperidinyl)methyl]-3-(4-methyl-2-thienyl)-5-(4-morpholinylsulfonyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.008642
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.22963613
• LogD (pH = 7.4): 1.998906
• Log P: 2.7490172
• Molar Refractivity: 127.9575 cm^3
• Polarizability: 50.82238 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.23
• LOG S: -4.79
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 5