3-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]-N-[(2-chlorophenyl)methyl]propanamide

• ChemBase ID: 591902
• Molecular Formular: C22H25ClN4OS
• Molecular Mass: 428.9781
• Monoisotopic Mass: 428.14376012
• SMILES: c12c(nsn1)ccc(c2)CN1CC(CCC(=O)NCc2c(Cl)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1Cl)CCC1CCCN(C1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C22H25ClN4OS/c23-19-6-2-1-5-18(19)13-24-22(28)10-8-16-4-3-11-27(14-16)15-17-7-9-20-21(12-17)26-29-25-20/h1-2,5-7,9,12,16H,3-4,8,10-11,13-15H2,(H,24,28)
• InChIKey: DMBWACWAIQWEDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]-N-[(2-chlorophenyl)methyl]propanamide
• IUPAC Traditional name: 3-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]-N-[(2-chlorophenyl)methyl]propanamide
• Synonyms: 3-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-piperidinyl]-N-(2-chlorobenzyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.9892435
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.056716
• LogD (pH = 7.4): 3.8268852
• Log P: 4.5877576
• Molar Refractivity: 118.7004 cm^3
• Polarizability: 46.66562 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.49
• LOG S: -4.74
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 7