N-benzyl-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidine-1-sulfonamide

• ChemBase ID: 726121
• Molecular Formular: C18H29N3O3S
• Molecular Mass: 367.50616
• Monoisotopic Mass: 367.1929628
• SMILES: S(=O)(=O)(N1CCC(N2C[C@@H](O[C@@H](C2)C)C)CC1)NCc1ccccc1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1CCN(CC1)S(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C18H29N3O3S/c1-15-13-20(14-16(2)24-15)18-8-10-21(11-9-18)25(22,23)19-12-17-6-4-3-5-7-17/h3-7,15-16,18-19H,8-14H2,1-2H3/t15-,16+
• InChIKey: HLFXRCXJUAFCSQ-IYBDPMFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidine-1-sulfonamide
• IUPAC Traditional name: N-benzyl-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidine-1-sulfonamide
• Synonyms: N-benzyl-4-[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]piperidine-1-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.998482
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.64104205
• LogD (pH = 7.4): 0.83917916
• Log P: 1.0456531
• Molar Refractivity: 99.5075 cm^3
• Polarizability: 40.02519 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.3
• LOG S: -1.98
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3