ethyl 1-{[2-(pyridin-2-yl)pyrrolidin-1-yl]sulfonyl}piperidine-4-carboxylate

• ChemBase ID: 586944
• Molecular Formular: C17H25N3O4S
• Molecular Mass: 367.4631
• Monoisotopic Mass: 367.1565773
• SMILES: S(=O)(=O)(N1C(c2ncccc2)CCC1)N1CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)S(=O)(=O)N1CCCC1c1ccccn1
• InChI: InChI=1S/C17H25N3O4S/c1-2-24-17(21)14-8-12-19(13-9-14)25(22,23)20-11-5-7-16(20)15-6-3-4-10-18-15/h3-4,6,10,14,16H,2,5,7-9,11-13H2,1H3
• InChIKey: FKZVBWBEFXVUSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-{[2-(pyridin-2-yl)pyrrolidin-1-yl]sulfonyl}piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-[2-(pyridin-2-yl)pyrrolidin-1-ylsulfonyl]piperidine-4-carboxylate
• Synonyms: ethyl 1-{[2-(2-pyridinyl)-1-pyrrolidinyl]sulfonyl}-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.6717953
• LogD (pH = 7.4): 0.6850673
• Log P: 0.6852393
• Molar Refractivity: 93.5478 cm^3
• Polarizability: 37.71682 Å^3
• Polar Surface Area: 79.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.18
• LOG S: -1.74
• Polar Surface Area: 79.81 Å^2
• Rotatable Bonds: 4