4-{[5-(1-methanesulfonylpyrrolidin-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-propylpiperidine

• ChemBase ID: 709197
• Molecular Formular: C16H28N4O3S
• Molecular Mass: 356.48352
• Monoisotopic Mass: 356.18821178
• SMILES: S(=O)(=O)(N1C(c2nc(no2)CC2CCN(CC2)CCC)CCC1)C
• Canonical SMILES: CCCN1CCC(CC1)Cc1noc(n1)C1CCCN1S(=O)(=O)C
• InChI: InChI=1S/C16H28N4O3S/c1-3-8-19-10-6-13(7-11-19)12-15-17-16(23-18-15)14-5-4-9-20(14)24(2,21)22/h13-14H,3-12H2,1-2H3
• InChIKey: IIQQZVSRKSWOPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[5-(1-methanesulfonylpyrrolidin-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-propylpiperidine
• IUPAC Traditional name: 4-{[5-(1-methanesulfonylpyrrolidin-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-propylpiperidine
• Synonyms: 4-({5-[1-(methylsulfonyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl}methyl)-1-propylpiperidine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.1018882
• LogD (pH = 7.4): -0.655076
• Log P: 1.3543074
• Molar Refractivity: 93.9007 cm^3
• Polarizability: 36.576263 Å^3
• Polar Surface Area: 79.54 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 0
• Log P: 1.32
• LOG S: -1.92
• Polar Surface Area: 79.54 Å^2