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

• ChemBase ID: 583685
• Molecular Formular: C19H27N3O3S
• Molecular Mass: 377.50098
• Monoisotopic Mass: 377.17731274
• SMILES: S(=O)(=O)(N1CC=C(CC1)C)c1cc(C(=O)NCCN2CCCC2)ccc1
• Canonical SMILES: CC1=CCN(CC1)S(=O)(=O)c1cccc(c1)C(=O)NCCN1CCCC1
• InChI: InChI=1S/C19H27N3O3S/c1-16-7-12-22(13-8-16)26(24,25)18-6-4-5-17(15-18)19(23)20-9-14-21-10-2-3-11-21/h4-7,15H,2-3,8-14H2,1H3,(H,20,23)
• InChIKey: KJWGTZDFRSUUIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.993515
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2429106
• LogD (pH = 7.4): 0.5311037
• Log P: 1.4131002
• Molar Refractivity: 104.9311 cm^3
• Polarizability: 40.36627 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.14
• LOG S: -3.78
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 5