N-[4-(4-{[2-methyl-2-(morpholin-4-yl)propyl]amino}piperidin-1-yl)phenyl]benzenesulfonamide

• ChemBase ID: 615993
• Molecular Formular: C25H36N4O3S
• Molecular Mass: 472.64334
• Monoisotopic Mass: 472.25081203
• SMILES: S(=O)(=O)(Nc1ccc(N2CCC(NCC(N3CCOCC3)(C)C)CC2)cc1)c1ccccc1
• Canonical SMILES: CC(N1CCOCC1)(CNC1CCN(CC1)c1ccc(cc1)NS(=O)(=O)c1ccccc1)C
• InChI: InChI=1S/C25H36N4O3S/c1-25(2,29-16-18-32-19-17-29)20-26-21-12-14-28(15-13-21)23-10-8-22(9-11-23)27-33(30,31)24-6-4-3-5-7-24/h3-11,21,26-27H,12-20H2,1-2H3
• InChIKey: QWXWEMYQPTVUSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(4-{[2-methyl-2-(morpholin-4-yl)propyl]amino}piperidin-1-yl)phenyl]benzenesulfonamide
• IUPAC Traditional name: N-[4-(4-{[2-methyl-2-(morpholin-4-yl)propyl]amino}piperidin-1-yl)phenyl]benzenesulfonamide
• Synonyms: N-[4-(4-{[2-methyl-2-(4-morpholinyl)propyl]amino}-1-piperidinyl)phenyl]benzenesulfonamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 2
• Log P: 3.28
• LOG S: -2.9

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 8.354371
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.59991884
• LogD (pH = 7.4): 0.6970409
• Log P: 1.5953393
• Molar Refractivity: 133.6258 cm^3
• Polarizability: 52.553074 Å^3
• Polar Surface Area: 73.91 Å^2