4-[4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]benzene-1-sulfonamide

• ChemBase ID: 827213
• Molecular Formular: C17H25N3O4S
• Molecular Mass: 367.4631
• Monoisotopic Mass: 367.1565773
• SMILES: S(=O)(=O)(c1ccc(C(=O)N2CCC(CN3CCOCC3)CC2)cc1)N
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)N)N1CCC(CC1)CN1CCOCC1
• InChI: InChI=1S/C17H25N3O4S/c18-25(22,23)16-3-1-15(2-4-16)17(21)20-7-5-14(6-8-20)13-19-9-11-24-12-10-19/h1-4,14H,5-13H2,(H2,18,22,23)
• InChIKey: PRJQANPAWOQFMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-[4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]benzenesulfonamide
• Synonyms: 4-{[4-(4-morpholinylmethyl)-1-piperidinyl]carbonyl}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.947663
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.1936097
• LogD (pH = 7.4): -0.4503093
• Log P: 0.14617543
• Molar Refractivity: 96.4313 cm^3
• Polarizability: 37.657692 Å^3
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.79
• LOG S: -2.51
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 4