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

• ChemBase ID: 500413
• Molecular Formular: C19H27N3O3S
• Molecular Mass: 377.50098
• Monoisotopic Mass: 377.17731274
• SMILES: S(=O)(=O)(N1CC=C(CC1)C)c1cc(C(=O)N[C@@H]2CC[C@H](N)CC2)ccc1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)NC(=O)c1cccc(c1)S(=O)(=O)N1CCC(=CC1)C
• InChI: InChI=1S/C19H27N3O3S/c1-14-9-11-22(12-10-14)26(24,25)18-4-2-3-15(13-18)19(23)21-17-7-5-16(20)6-8-17/h2-4,9,13,16-17H,5-8,10-12,20H2,1H3,(H,21,23)/t16-,17+
• InChIKey: SPFKUYHRGGZVPK-CALCHBBNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.11276
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7284623
• LogD (pH = 7.4): -1.2751894
• Log P: 1.2943285
• Molar Refractivity: 103.7122 cm^3
• Polarizability: 40.366245 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.24
• LOG S: -3.87
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 3