N-{4-[(3-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-1-yl)sulfonyl]phenyl}acetamide

• ChemBase ID: 771570
• Molecular Formular: C21H28N4O3S
• Molecular Mass: 416.53702
• Monoisotopic Mass: 416.18821178
• SMILES: S(=O)(=O)(N1CC(N(CCc2ncccc2)C)CCC1)c1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCCC(C1)N(CCc1ccccn1)C
• InChI: InChI=1S/C21H28N4O3S/c1-17(26)23-19-8-10-21(11-9-19)29(27,28)25-14-5-7-20(16-25)24(2)15-12-18-6-3-4-13-22-18/h3-4,6,8-11,13,20H,5,7,12,14-16H2,1-2H3,(H,23,26)
• InChIKey: BEQODJHEOAPXKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[(3-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-1-yl)sulfonyl]phenyl}acetamide
• IUPAC Traditional name: N-[4-(3-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-1-ylsulfonyl)phenyl]acetamide
• Synonyms: N-{4-[(3-{methyl[2-(2-pyridinyl)ethyl]amino}-1-piperidinyl)sulfonyl]phenyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.478439
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.68119645
• LogD (pH = 7.4): 1.0497551
• Log P: 1.5738335
• Molar Refractivity: 114.7355 cm^3
• Polarizability: 44.63443 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.33
• LOG S: -3.36
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 6