N-(2,1,3-benzothiadiazol-4-ylmethyl)-1-(carbamoylmethyl)piperidine-3-carboxamide

• ChemBase ID: 378655
• Molecular Formular: C15H19N5O2S
• Molecular Mass: 333.40866
• Monoisotopic Mass: 333.12594587
• SMILES: c12nsnc1cccc2CNC(=O)C1CN(CC(=O)N)CCC1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NCc1cccc2c1nsn2
• InChI: InChI=1S/C15H19N5O2S/c16-13(21)9-20-6-2-4-11(8-20)15(22)17-7-10-3-1-5-12-14(10)19-23-18-12/h1,3,5,11H,2,4,6-9H2,(H2,16,21)(H,17,22)
• InChIKey: HBOBPCDCRVSUBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzothiadiazol-4-ylmethyl)-1-(carbamoylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: N-(2,1,3-benzothiadiazol-4-ylmethyl)-1-(carbamoylmethyl)piperidine-3-carboxamide
• Synonyms: 1-(2-amino-2-oxoethyl)-N-(2,1,3-benzothiadiazol-4-ylmethyl)piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.821113
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6756191
• LogD (pH = 7.4): -0.01455242
• Log P: 0.37506387
• Molar Refractivity: 87.9367 cm^3
• Polarizability: 34.59868 Å^3
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.87
• LOG S: -2.38
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 5