N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-1-(oxan-4-yl)piperidine-4-carboxamide

• ChemBase ID: 609438
• Molecular Formular: C19H26N4O2S
• Molecular Mass: 374.50034
• Monoisotopic Mass: 374.17764709
• SMILES: c12c(nsn1)ccc(c2)CN(C(=O)C1CCN(CC1)C1CCOCC1)C
• Canonical SMILES: O=C(N(Cc1ccc2c(c1)nsn2)C)C1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C19H26N4O2S/c1-22(13-14-2-3-17-18(12-14)21-26-20-17)19(24)15-4-8-23(9-5-15)16-6-10-25-11-7-16/h2-3,12,15-16H,4-11,13H2,1H3
• InChIKey: KZVPZKQGRFLDKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-1-(oxan-4-yl)piperidine-4-carboxamide
• IUPAC Traditional name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-1-(oxan-4-yl)piperidine-4-carboxamide
• Synonyms: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-1-(tetrahydro-2H-pyran-4-yl)piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.6713021
• LogD (pH = 7.4): -0.45072392
• Log P: 1.7329779
• Molar Refractivity: 103.5561 cm^3
• Polarizability: 40.69917 Å^3
• Polar Surface Area: 58.56 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 0
• Log P: 3.24
• LOG S: -4.7
• Polar Surface Area: 58.56 Å^2