2-[(1-benzylpiperidin-4-yl)amino]-N,N-dimethylethane-1-sulfonamide

• ChemBase ID: 697513
• Molecular Formular: C16H27N3O2S
• Molecular Mass: 325.46948
• Monoisotopic Mass: 325.18239812
• SMILES: S(=O)(=O)(N(C)C)CCNC1CCN(Cc2ccccc2)CC1
• Canonical SMILES: CN(S(=O)(=O)CCNC1CCN(CC1)Cc1ccccc1)C
• InChI: InChI=1S/C16H27N3O2S/c1-18(2)22(20,21)13-10-17-16-8-11-19(12-9-16)14-15-6-4-3-5-7-15/h3-7,16-17H,8-14H2,1-2H3
• InChIKey: BWWAGZOFRUQKHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-benzylpiperidin-4-yl)amino]-N,N-dimethylethane-1-sulfonamide
• IUPAC Traditional name: 2-[(1-benzylpiperidin-4-yl)amino]-N,N-dimethylethanesulfonamide
• Synonyms: 2-[(1-benzylpiperidin-4-yl)amino]-N,N-dimethylethanesulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.4824014
• LogD (pH = 7.4): -1.821852
• Log P: 0.45116767
• Molar Refractivity: 90.7722 cm^3
• Polarizability: 36.373253 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.36
• LOG S: -1.73
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6