N-methyl-N-[2-(pyridin-2-yl)ethyl]-1-(quinoline-8-sulfonyl)piperidin-3-amine

• ChemBase ID: 843071
• Molecular Formular: C22H26N4O2S
• Molecular Mass: 410.53244
• Monoisotopic Mass: 410.17764709
• SMILES: S(=O)(=O)(c1c2ncccc2ccc1)N1CC(N(CCc2ncccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)S(=O)(=O)c1cccc2c1nccc2)CCc1ccccn1
• InChI: InChI=1S/C22H26N4O2S/c1-25(16-12-19-9-2-3-13-23-19)20-10-6-15-26(17-20)29(27,28)21-11-4-7-18-8-5-14-24-22(18)21/h2-5,7-9,11,13-14,20H,6,10,12,15-17H2,1H3
• InChIKey: DDKMBSRDGDPANP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[2-(pyridin-2-yl)ethyl]-1-(quinoline-8-sulfonyl)piperidin-3-amine
• IUPAC Traditional name: N-methyl-N-[2-(pyridin-2-yl)ethyl]-1-(quinoline-8-sulfonyl)piperidin-3-amine
• Synonyms: N-methyl-N-[2-(2-pyridinyl)ethyl]-1-(8-quinolinylsulfonyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.23874433
• LogD (pH = 7.4): 1.9696999
• Log P: 2.4937778
• Molar Refractivity: 113.7938 cm^3
• Polarizability: 46.378845 Å^3
• Polar Surface Area: 66.4 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 0
• Log P: 2.85
• LOG S: -2.86
• Polar Surface Area: 66.4 Å^2