1-{[2-(4-fluorophenyl)pyrrolidin-1-yl]sulfonyl}-4-methoxypiperidine

• ChemBase ID: 426065
• Molecular Formular: C16H23FN2O3S
• Molecular Mass: 342.4288232
• Monoisotopic Mass: 342.14134183
• SMILES: S(=O)(=O)(N1C(c2ccc(cc2)F)CCC1)N1CCC(CC1)OC
• Canonical SMILES: COC1CCN(CC1)S(=O)(=O)N1CCCC1c1ccc(cc1)F
• InChI: InChI=1S/C16H23FN2O3S/c1-22-15-8-11-18(12-9-15)23(20,21)19-10-2-3-16(19)13-4-6-14(17)7-5-13/h4-7,15-16H,2-3,8-12H2,1H3
• InChIKey: JYQNWQLSFLXTSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(4-fluorophenyl)pyrrolidin-1-yl]sulfonyl}-4-methoxypiperidine
• IUPAC Traditional name: 1-[2-(4-fluorophenyl)pyrrolidin-1-ylsulfonyl]-4-methoxypiperidine
• Synonyms: 1-{[2-(4-fluorophenyl)-1-pyrrolidinyl]sulfonyl}-4-methoxypiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1973252
• LogD (pH = 7.4): 1.1973261
• Log P: 1.1973261
• Molar Refractivity: 86.9441 cm^3
• Polarizability: 34.524437 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.58
• LOG S: -2.19
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 2