N-ethyl-1-[(E)-2-phenylethenesulfonyl]-N-(pyridin-4-ylmethyl)piperidin-3-amine

• ChemBase ID: 497655
• Molecular Formular: C21H27N3O2S
• Molecular Mass: 385.52298
• Monoisotopic Mass: 385.18239812
• SMILES: S(=O)(=O)(N1CC(N(Cc2ccncc2)CC)CCC1)/C=C/c1ccccc1
• Canonical SMILES: CCN(C1CCCN(C1)S(=O)(=O)/C=C/c1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C21H27N3O2S/c1-2-23(17-20-10-13-22-14-11-20)21-9-6-15-24(18-21)27(25,26)16-12-19-7-4-3-5-8-19/h3-5,7-8,10-14,16,21H,2,6,9,15,17-18H2,1H3/b16-12+
• InChIKey: CRFKRGYRBDQVOM-FOWTUZBSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-1-[(E)-2-phenylethenesulfonyl]-N-(pyridin-4-ylmethyl)piperidin-3-amine
• IUPAC Traditional name: N-ethyl-1-[(E)-2-phenylethenesulfonyl]-N-(pyridin-4-ylmethyl)piperidin-3-amine
• Synonyms: N-ethyl-1-{[(E)-2-phenylvinyl]sulfonyl}-N-(4-pyridinylmethyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.3549869
• LogD (pH = 7.4): 2.0774522
• Log P: 2.5954072
• Molar Refractivity: 110.2204 cm^3
• Polarizability: 43.375095 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.7
• LOG S: -1.47
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 5