N-{[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 632631
• Molecular Formular: C21H22N4O3S
• Molecular Mass: 410.48938
• Monoisotopic Mass: 410.14126158
• SMILES: c12c(nsn1)ccc(c2)CN1CC(CNC(=O)c2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)NCC1CCCN(C1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C21H22N4O3S/c26-21(16-4-6-19-20(9-16)28-13-27-19)22-10-15-2-1-7-25(12-15)11-14-3-5-17-18(8-14)24-29-23-17/h3-6,8-9,15H,1-2,7,10-13H2,(H,22,26)
• InChIKey: TZPKKICBSKKIPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-{[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-{[1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-piperidinyl]methyl}-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.616134
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.7029847
• LogD (pH = 7.4): 2.452047
• Log P: 3.0678613
• Molar Refractivity: 111.0653 cm^3
• Polarizability: 43.37369 Å^3
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.95
• LOG S: -3.63
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 5