1-(1-methanesulfonylpyrrolidine-2-carbonyl)-4-(2-methylphenoxy)piperidine

• ChemBase ID: 362436
• Molecular Formular: C18H26N2O4S
• Molecular Mass: 366.47504
• Monoisotopic Mass: 366.16132832
• SMILES: S(=O)(=O)(N1C(C(=O)N2CCC(Oc3c(C)cccc3)CC2)CCC1)C
• Canonical SMILES: O=C(C1CCCN1S(=O)(=O)C)N1CCC(CC1)Oc1ccccc1C
• InChI: InChI=1S/C18H26N2O4S/c1-14-6-3-4-8-17(14)24-15-9-12-19(13-10-15)18(21)16-7-5-11-20(16)25(2,22)23/h3-4,6,8,15-16H,5,7,9-13H2,1-2H3
• InChIKey: SARTWLYPAQMZLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-methanesulfonylpyrrolidine-2-carbonyl)-4-(2-methylphenoxy)piperidine
• IUPAC Traditional name: 1-(1-methanesulfonylpyrrolidine-2-carbonyl)-4-(2-methylphenoxy)piperidine
• Synonyms: 4-(2-methylphenoxy)-1-[1-(methylsulfonyl)prolyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.594532
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8138818
• LogD (pH = 7.4): 0.8138818
• Log P: 0.8138818
• Molar Refractivity: 95.8722 cm^3
• Polarizability: 38.122593 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.0
• LOG S: -3.58
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 3