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

• ChemBase ID: 431202
• Molecular Formular: C21H26N4O2S
• Molecular Mass: 398.52174
• Monoisotopic Mass: 398.17764709
• SMILES: c12c(nsn1)ccc(c2)CN1CC(CCC(=O)NCc2oc(cc2)C)CCC1
• Canonical SMILES: O=C(NCc1ccc(o1)C)CCC1CCCN(C1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C21H26N4O2S/c1-15-4-7-18(27-15)12-22-21(26)9-6-16-3-2-10-25(13-16)14-17-5-8-19-20(11-17)24-28-23-19/h4-5,7-8,11,16H,2-3,6,9-10,12-14H2,1H3,(H,22,26)
• InChIKey: SLUWKXSUHYSNGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.024314
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.71247923
• LogD (pH = 7.4): 2.4826484
• Log P: 3.2435207
• Molar Refractivity: 111.4362 cm^3
• Polarizability: 43.43055 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.46
• LOG S: -4.12
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 7