N-(1-{[3-(morpholin-4-ylmethyl)phenyl]methyl}piperidin-4-yl)methanesulfonamide

• ChemBase ID: 775964
• Molecular Formular: C18H29N3O3S
• Molecular Mass: 367.50616
• Monoisotopic Mass: 367.1929628
• SMILES: S(=O)(=O)(NC1CCN(Cc2cc(CN3CCOCC3)ccc2)CC1)C
• Canonical SMILES: CS(=O)(=O)NC1CCN(CC1)Cc1cccc(c1)CN1CCOCC1
• InChI: InChI=1S/C18H29N3O3S/c1-25(22,23)19-18-5-7-20(8-6-18)14-16-3-2-4-17(13-16)15-21-9-11-24-12-10-21/h2-4,13,18-19H,5-12,14-15H2,1H3
• InChIKey: GWQOTXASEVALCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{[3-(morpholin-4-ylmethyl)phenyl]methyl}piperidin-4-yl)methanesulfonamide
• IUPAC Traditional name: N-(1-{[3-(morpholin-4-ylmethyl)phenyl]methyl}piperidin-4-yl)methanesulfonamide
• Synonyms: N-{1-[3-(4-morpholinylmethyl)benzyl]-4-piperidinyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.532342
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.2644532
• LogD (pH = 7.4): -0.47340494
• Log P: 0.16260211
• Molar Refractivity: 100.6445 cm^3
• Polarizability: 40.020466 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.03
• LOG S: -2.21
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5