4-methoxy-N-{[1-(3-phenoxypropanoyl)piperidin-3-yl]methyl}benzene-1-sulfonamide

• ChemBase ID: 459043
• Molecular Formular: C22H28N2O5S
• Molecular Mass: 432.53312
• Monoisotopic Mass: 432.17189301
• SMILES: S(=O)(=O)(NCC1CN(C(=O)CCOc2ccccc2)CCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NCC1CCCN(C1)C(=O)CCOc1ccccc1
• InChI: InChI=1S/C22H28N2O5S/c1-28-19-9-11-21(12-10-19)30(26,27)23-16-18-6-5-14-24(17-18)22(25)13-15-29-20-7-3-2-4-8-20/h2-4,7-12,18,23H,5-6,13-17H2,1H3
• InChIKey: FPGMCYQOLWIPSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-N-{[1-(3-phenoxypropanoyl)piperidin-3-yl]methyl}benzene-1-sulfonamide
• IUPAC Traditional name: 4-methoxy-N-{[1-(3-phenoxypropanoyl)piperidin-3-yl]methyl}benzenesulfonamide
• Synonyms: 4-methoxy-N-{[1-(3-phenoxypropanoyl)-3-piperidinyl]methyl}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.452609
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1550512
• LogD (pH = 7.4): 2.1547148
• Log P: 2.1550555
• Molar Refractivity: 114.6788 cm^3
• Polarizability: 45.463703 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.94
• LOG S: -3.94
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 7