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

• ChemBase ID: 347907
• Molecular Formular: C18H20N4O2S
• Molecular Mass: 356.442
• Monoisotopic Mass: 356.1306969
• SMILES: c12c(nsn1)ccc(c2)CN1CC(CNC(=O)c2occc2)CCC1
• Canonical SMILES: O=C(c1ccco1)NCC1CCCN(C1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C18H20N4O2S/c23-18(17-4-2-8-24-17)19-10-14-3-1-7-22(12-14)11-13-5-6-15-16(9-13)21-25-20-15/h2,4-6,8-9,14H,1,3,7,10-12H2,(H,19,23)
• InChIKey: HLDZIIYSCJIDAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.025767
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.21454568
• LogD (pH = 7.4): 1.9484271
• Log P: 2.5048745
• Molar Refractivity: 97.6893 cm^3
• Polarizability: 37.780743 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.34
• LOG S: -3.47
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 5