3-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-N,N-dimethylpropane-1-sulfonamide

• ChemBase ID: 477873
• Molecular Formular: C14H30N2O4S
• Molecular Mass: 322.464
• Monoisotopic Mass: 322.19262845
• SMILES: S(=O)(=O)(N(C)C)CCCN1CC(CO)(CCC1)CCOC
• Canonical SMILES: COCCC1(CO)CCCN(C1)CCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C14H30N2O4S/c1-15(2)21(18,19)11-5-9-16-8-4-6-14(12-16,13-17)7-10-20-3/h17H,4-13H2,1-3H3
• InChIKey: OXYRMVZKGFCRGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-N,N-dimethylpropane-1-sulfonamide
• IUPAC Traditional name: 3-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-N,N-dimethylpropane-1-sulfonamide
• Synonyms: 3-[3-(hydroxymethyl)-3-(2-methoxyethyl)-1-piperidinyl]-N,N-dimethyl-1-propanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.067312
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.6801395
• LogD (pH = 7.4): -1.9145228
• Log P: -0.8935187
• Molar Refractivity: 84.9359 cm^3
• Polarizability: 33.973354 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.29
• LOG S: -2.1
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 8