N3-(2,1,3-benzothiadiazol-5-ylmethyl)-N1,N1,N3-trimethylpiperidine-1,3-dicarboxamide

• ChemBase ID: 723845
• Molecular Formular: C17H23N5O2S
• Molecular Mass: 361.46182
• Monoisotopic Mass: 361.157246
• SMILES: C(=O)(N1CC(C(=O)N(Cc2cc3c(nsn3)cc2)C)CCC1)N(C)C
• Canonical SMILES: O=C(N(Cc1ccc2c(c1)nsn2)C)C1CCCN(C1)C(=O)N(C)C
• InChI: InChI=1S/C17H23N5O2S/c1-20(2)17(24)22-8-4-5-13(11-22)16(23)21(3)10-12-6-7-14-15(9-12)19-25-18-14/h6-7,9,13H,4-5,8,10-11H2,1-3H3
• InChIKey: PBVVIOIHKZRFBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-(2,1,3-benzothiadiazol-5-ylmethyl)-N1,N1,N3-trimethylpiperidine-1,3-dicarboxamide
• IUPAC Traditional name: N3-(2,1,3-benzothiadiazol-5-ylmethyl)-N1,N1,N3-trimethylpiperidine-1,3-dicarboxamide
• Synonyms: N~3~-(2,1,3-benzothiadiazol-5-ylmethyl)-N~1~,N~1~,N~3~-trimethyl-1,3-piperidinedicarboxamide

CALCULATED PROPERTIES

JChem

• H Donor: 0
• LogD (pH = 5.5): 1.2683998
• LogD (pH = 7.4): 1.2684002
• Log P: 1.2684002
• Molar Refractivity: 97.6679 cm^3
• Polarizability: 37.88833 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4

供应商提供(Chembridge)

• H Donor: 0
• Log P: 1.3
• LOG S: -2.95
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4