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

• ChemBase ID: 502569
• Molecular Formular: C23H32N4O3S
• Molecular Mass: 444.59018
• Monoisotopic Mass: 444.2195119
• SMILES: S(=O)(=O)(Nc1ccc(N2CCC(CC2)NCCN2CCOCC2)cc1)c1ccccc1
• Canonical SMILES: O=S(=O)(c1ccccc1)Nc1ccc(cc1)N1CCC(CC1)NCCN1CCOCC1
• InChI: InChI=1S/C23H32N4O3S/c28-31(29,23-4-2-1-3-5-23)25-21-6-8-22(9-7-21)27-13-10-20(11-14-27)24-12-15-26-16-18-30-19-17-26/h1-9,20,24-25H,10-19H2
• InChIKey: CLCYVPLNSRCMBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.349059
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.2014495
• LogD (pH = 7.4): 0.051408246
• Log P: 0.9498875
• Molar Refractivity: 124.5688 cm^3
• Polarizability: 48.870213 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.57
• LOG S: -2.25
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 7