N-methyl-N-[(1-methylpiperidin-3-yl)methyl]-2-(thiophene-2-sulfonamido)acetamide

• ChemBase ID: 546115
• Molecular Formular: C14H23N3O3S2
• Molecular Mass: 345.48072
• Monoisotopic Mass: 345.11808361
• SMILES: S(=O)(=O)(c1sccc1)NCC(=O)N(CC1CN(CCC1)C)C
• Canonical SMILES: CN1CCCC(C1)CN(C(=O)CNS(=O)(=O)c1cccs1)C
• InChI: InChI=1S/C14H23N3O3S2/c1-16-7-3-5-12(10-16)11-17(2)13(18)9-15-22(19,20)14-6-4-8-21-14/h4,6,8,12,15H,3,5,7,9-11H2,1-2H3
• InChIKey: YLYRLKVTDBGJOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(1-methylpiperidin-3-yl)methyl]-2-(thiophene-2-sulfonamido)acetamide
• IUPAC Traditional name: N-methyl-N-[(1-methylpiperidin-3-yl)methyl]-2-(thiophene-2-sulfonamido)acetamide
• Synonyms: N~1~-methyl-N~1~-[(1-methylpiperidin-3-yl)methyl]-N~2~-(2-thienylsulfonyl)glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.539897
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.7486708
• LogD (pH = 7.4): -1.1249123
• Log P: -0.19873016
• Molar Refractivity: 87.2488 cm^3
• Polarizability: 34.77338 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.57
• LOG S: -2.21
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 5