N-ethyl-N-(pyridin-4-ylmethyl)-1-(quinoline-8-sulfonyl)piperidin-3-amine

• ChemBase ID: 741237
• Molecular Formular: C22H26N4O2S
• Molecular Mass: 410.53244
• Monoisotopic Mass: 410.17764709
• SMILES: S(=O)(=O)(c1c2ncccc2ccc1)N1CC(N(Cc2ccncc2)CC)CCC1
• Canonical SMILES: CCN(C1CCCN(C1)S(=O)(=O)c1cccc2c1nccc2)Cc1ccncc1
• InChI: InChI=1S/C22H26N4O2S/c1-2-25(16-18-10-13-23-14-11-18)20-8-5-15-26(17-20)29(27,28)21-9-3-6-19-7-4-12-24-22(19)21/h3-4,6-7,9-14,20H,2,5,8,15-17H2,1H3
• InChIKey: DXDIWLZGXRYDRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-(pyridin-4-ylmethyl)-1-(quinoline-8-sulfonyl)piperidin-3-amine
• IUPAC Traditional name: N-ethyl-N-(pyridin-4-ylmethyl)-1-(quinoline-8-sulfonyl)piperidin-3-amine
• Synonyms: N-ethyl-N-(4-pyridinylmethyl)-1-(8-quinolinylsulfonyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.29169098
• LogD (pH = 7.4): 2.0141566
• Log P: 2.5321012
• Molar Refractivity: 114.3652 cm^3
• Polarizability: 46.45308 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.15
• LOG S: -2.32
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4