N-methyl-1-[(E)-2-phenylethenesulfonyl]-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine

• ChemBase ID: 715166
• Molecular Formular: C21H27N3O2S
• Molecular Mass: 385.52298
• Monoisotopic Mass: 385.18239812
• SMILES: S(=O)(=O)(N1CC(N(CCc2ncccc2)C)CCC1)/C=C/c1ccccc1
• Canonical SMILES: CN(C1CCCN(C1)S(=O)(=O)/C=C/c1ccccc1)CCc1ccccn1
• InChI: InChI=1S/C21H27N3O2S/c1-23(16-12-20-10-5-6-14-22-20)21-11-7-15-24(18-21)27(25,26)17-13-19-8-3-2-4-9-19/h2-6,8-10,13-14,17,21H,7,11-12,15-16,18H2,1H3/b17-13+
• InChIKey: PSIBAODWWQAALV-GHRIWEEISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.30204028
• LogD (pH = 7.4): 2.0329955
• Log P: 2.5570838
• Molar Refractivity: 109.649 cm^3
• Polarizability: 43.301308 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: 3.4
• LOG S: -3.23
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 6