N-(2-{1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperidin-3-yl}ethyl)methanesulfonamide

• ChemBase ID: 404938
• Molecular Formular: C18H28N2O2S
• Molecular Mass: 336.49212
• Monoisotopic Mass: 336.18714915
• SMILES: S(=O)(=O)(NCCC1CN(C/C(=C/c2ccccc2)/C)CCC1)C
• Canonical SMILES: C/C(=C\c1ccccc1)/CN1CCCC(C1)CCNS(=O)(=O)C
• InChI: InChI=1S/C18H28N2O2S/c1-16(13-17-7-4-3-5-8-17)14-20-12-6-9-18(15-20)10-11-19-23(2,21)22/h3-5,7-8,13,18-19H,6,9-12,14-15H2,1-2H3/b16-13+
• InChIKey: ZBPXSLGBAJANSQ-DTQAZKPQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperidin-3-yl}ethyl)methanesulfonamide
• IUPAC Traditional name: N-(2-{1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperidin-3-yl}ethyl)methanesulfonamide
• Synonyms: N-(2-{1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperidin-3-yl}ethyl)methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.850559
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7585976
• LogD (pH = 7.4): 0.9717014
• Log P: 2.198152
• Molar Refractivity: 97.0469 cm^3
• Polarizability: 38.36763 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.98
• LOG S: -3.19
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6