N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(2-methoxyacetyl)-N-methylpiperidine-3-carboxamide

• ChemBase ID: 730811
• Molecular Formular: C17H22N4O3S
• Molecular Mass: 362.44658
• Monoisotopic Mass: 362.14126158
• SMILES: c12c(nsn1)ccc(c2)CN(C(=O)C1CN(C(=O)COC)CCC1)C
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)N(Cc1ccc2c(c1)nsn2)C
• InChI: InChI=1S/C17H22N4O3S/c1-20(9-12-5-6-14-15(8-12)19-25-18-14)17(23)13-4-3-7-21(10-13)16(22)11-24-2/h5-6,8,13H,3-4,7,9-11H2,1-2H3
• InChIKey: XUNSCGOEKNLNPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(2-methoxyacetyl)-N-methylpiperidine-3-carboxamide
• IUPAC Traditional name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(2-methoxyacetyl)-N-methylpiperidine-3-carboxamide
• Synonyms: N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(methoxyacetyl)-N-methyl-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.830074
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.9804718
• LogD (pH = 7.4): 0.980472
• Log P: 0.980472
• Molar Refractivity: 95.6512 cm^3
• Polarizability: 37.456005 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.68
• LOG S: -2.42
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5