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

• ChemBase ID: 664587
• Molecular Formular: C18H19N3O3S
• Molecular Mass: 357.42676
• Monoisotopic Mass: 357.11471248
• SMILES: S(=O)(=O)(N1CC=C(CC1)C)c1cc(C(=O)Nc2cnccc2)ccc1
• Canonical SMILES: CC1=CCN(CC1)S(=O)(=O)c1cccc(c1)C(=O)Nc1cccnc1
• InChI: InChI=1S/C18H19N3O3S/c1-14-7-10-21(11-8-14)25(23,24)17-6-2-4-15(12-17)18(22)20-16-5-3-9-19-13-16/h2-7,9,12-13H,8,10-11H2,1H3,(H,20,22)
• InChIKey: LNQQZJLHQFAWPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.263985
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7609117
• LogD (pH = 7.4): 1.788185
• Log P: 1.7885543
• Molar Refractivity: 98.7725 cm^3
• Polarizability: 37.399185 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.62
• LOG S: -4.04
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 3