N-methyl-1-[(4-methylthiophen-2-yl)sulfonyl]-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine

• ChemBase ID: 408394
• Molecular Formular: C18H25N3O2S2
• Molecular Mass: 379.54
• Monoisotopic Mass: 379.13881906
• SMILES: S(=O)(=O)(c1scc(c1)C)N1CC(N(CCc2ncccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)S(=O)(=O)c1scc(c1)C)CCc1ccccn1
• InChI: InChI=1S/C18H25N3O2S2/c1-15-12-18(24-14-15)25(22,23)21-10-5-7-17(13-21)20(2)11-8-16-6-3-4-9-19-16/h3-4,6,9,12,14,17H,5,7-8,10-11,13H2,1-2H3
• InChIKey: VCRNIQJIEOIYQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-1-[(4-methylthiophen-2-yl)sulfonyl]-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine
• IUPAC Traditional name: N-methyl-1-(4-methylthiophen-2-ylsulfonyl)-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine
• Synonyms: N-methyl-1-[(4-methyl-2-thienyl)sulfonyl]-N-[2-(2-pyridinyl)ethyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.54097086
• LogD (pH = 7.4): 2.271918
• Log P: 2.7959824
• Molar Refractivity: 101.1794 cm^3
• Polarizability: 40.200134 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.07
• LOG S: -2.58
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 5