N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-3-(piperidin-3-yl)benzamide

• ChemBase ID: 788439
• Molecular Formular: C20H22N4OS
• Molecular Mass: 366.47988
• Monoisotopic Mass: 366.15143234
• SMILES: c12c(nsn1)ccc(c2)CN(C(=O)c1cc(C2CNCCC2)ccc1)C
• Canonical SMILES: CN(C(=O)c1cccc(c1)C1CCCNC1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C20H22N4OS/c1-24(13-14-7-8-18-19(10-14)23-26-22-18)20(25)16-5-2-4-15(11-16)17-6-3-9-21-12-17/h2,4-5,7-8,10-11,17,21H,3,6,9,12-13H2,1H3
• InChIKey: AALHRDGUNKJEEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-3-(piperidin-3-yl)benzamide
• IUPAC Traditional name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-3-(piperidin-3-yl)benzamide
• Synonyms: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-3-piperidin-3-ylbenzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.10629598
• LogD (pH = 7.4): 0.8496497
• Log P: 3.322359
• Molar Refractivity: 105.3688 cm^3
• Polarizability: 40.82447 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.3
• LOG S: -3.84
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4