3-[(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)sulfonyl]-N-(oxolan-2-ylmethyl)benzamide

• ChemBase ID: 576196
• Molecular Formular: C18H24N2O4S
• Molecular Mass: 364.45916
• Monoisotopic Mass: 364.14567826
• SMILES: S(=O)(=O)(N1CC=C(CC1)C)c1cc(C(=O)NCC2OCCC2)ccc1
• Canonical SMILES: CC1=CCN(CC1)S(=O)(=O)c1cccc(c1)C(=O)NCC1CCCO1
• InChI: InChI=1S/C18H24N2O4S/c1-14-7-9-20(10-8-14)25(22,23)17-6-2-4-15(12-17)18(21)19-13-16-5-3-11-24-16/h2,4,6-7,12,16H,3,5,8-11,13H2,1H3,(H,19,21)
• InChIKey: KMGYFIJHEFQWPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)sulfonyl]-N-(oxolan-2-ylmethyl)benzamide
• IUPAC Traditional name: 3-(4-methyl-3,6-dihydro-2H-pyridin-1-ylsulfonyl)-N-(oxolan-2-ylmethyl)benzamide
• Synonyms: 3-[(4-methyl-3,6-dihydropyridin-1(2H)-yl)sulfonyl]-N-(tetrahydrofuran-2-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.975367
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4072472
• LogD (pH = 7.4): 1.4072472
• Log P: 1.4072473
• Molar Refractivity: 97.6257 cm^3
• Polarizability: 37.714684 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.83
• LOG S: -3.42
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4