ethyl 1-[(3-{[1-(quinoline-8-sulfonyl)piperidin-4-yl]oxy}phenyl)methyl]piperidine-2-carboxylate

• ChemBase ID: 463970
• Molecular Formular: C29H35N3O5S
• Molecular Mass: 537.6703
• Monoisotopic Mass: 537.22974224
• SMILES: S(=O)(=O)(c1c2ncccc2ccc1)N1CCC(Oc2cc(CN3C(C(=O)OCC)CCCC3)ccc2)CC1
• Canonical SMILES: CCOC(=O)C1CCCCN1Cc1cccc(c1)OC1CCN(CC1)S(=O)(=O)c1cccc2c1nccc2
• InChI: InChI=1S/C29H35N3O5S/c1-2-36-29(33)26-12-3-4-17-31(26)21-22-8-5-11-25(20-22)37-24-14-18-32(19-15-24)38(34,35)27-13-6-9-23-10-7-16-30-28(23)27/h5-11,13,16,20,24,26H,2-4,12,14-15,17-19,21H2,1H3
• InChIKey: JTPXSLSOICZEKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[(3-{[1-(quinoline-8-sulfonyl)piperidin-4-yl]oxy}phenyl)methyl]piperidine-2-carboxylate
• IUPAC Traditional name: ethyl 1-[(3-{[1-(quinoline-8-sulfonyl)piperidin-4-yl]oxy}phenyl)methyl]piperidine-2-carboxylate
• Synonyms: ethyl 1-(3-{[1-(8-quinolinylsulfonyl)-4-piperidinyl]oxy}benzyl)-2-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.6727464
• LogD (pH = 7.4): 3.7545156
• Log P: 3.820899
• Molar Refractivity: 145.9471 cm^3
• Polarizability: 59.103954 Å^3
• Polar Surface Area: 89.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 4.78
• LOG S: -4.87
• Polar Surface Area: 89.04 Å^2
• Rotatable Bonds: 6