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

• ChemBase ID: 458172
• Molecular Formular: C16H20N4O3S
• Molecular Mass: 348.42
• Monoisotopic Mass: 348.12561152
• SMILES: c12c(nsn1)ccc(c2)CNC(=O)C1CN(C(=O)COC)CCC1
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)NCc1ccc2c(c1)nsn2
• InChI: InChI=1S/C16H20N4O3S/c1-23-10-15(21)20-6-2-3-12(9-20)16(22)17-8-11-4-5-13-14(7-11)19-24-18-13/h4-5,7,12H,2-3,6,8-10H2,1H3,(H,17,22)
• InChIKey: CTJHXSWFDBAETF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.815524
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.75679576
• LogD (pH = 7.4): 0.75679594
• Log P: 0.756796
• Molar Refractivity: 90.7545 cm^3
• Polarizability: 35.621574 Å^3
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.39
• LOG S: -2.07
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 5