3-(4-acetyl-4-phenylpiperidin-1-yl)-N,N-dimethylpropane-1-sulfonamide

• ChemBase ID: 552196
• Molecular Formular: C18H28N2O3S
• Molecular Mass: 352.49152
• Monoisotopic Mass: 352.18206377
• SMILES: S(=O)(=O)(N(C)C)CCCN1CCC(CC1)(C(=O)C)c1ccccc1
• Canonical SMILES: CN(S(=O)(=O)CCCN1CCC(CC1)(C(=O)C)c1ccccc1)C
• InChI: InChI=1S/C18H28N2O3S/c1-16(21)18(17-8-5-4-6-9-17)10-13-20(14-11-18)12-7-15-24(22,23)19(2)3/h4-6,8-9H,7,10-15H2,1-3H3
• InChIKey: GPLHWKLSAWHZOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-acetyl-4-phenylpiperidin-1-yl)-N,N-dimethylpropane-1-sulfonamide
• IUPAC Traditional name: 3-(4-acetyl-4-phenylpiperidin-1-yl)-N,N-dimethylpropane-1-sulfonamide
• Synonyms: 3-(4-acetyl-4-phenyl-1-piperidinyl)-N,N-dimethyl-1-propanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.562302
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.1733984
• LogD (pH = 7.4): 0.58296746
• Log P: 1.2354505
• Molar Refractivity: 97.3976 cm^3
• Polarizability: 38.605362 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.92
• LOG S: -2.4
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 6