4-[2-chloro-4-(pyrrolidine-1-carbonyl)phenoxy]-1-methanesulfonylpiperidine

• ChemBase ID: 726543
• Molecular Formular: C17H23ClN2O4S
• Molecular Mass: 386.89352
• Monoisotopic Mass: 386.10670591
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)N3CCCC3)cc2)Cl)CC1)C
• Canonical SMILES: Clc1cc(ccc1OC1CCN(CC1)S(=O)(=O)C)C(=O)N1CCCC1
• InChI: InChI=1S/C17H23ClN2O4S/c1-25(22,23)20-10-6-14(7-11-20)24-16-5-4-13(12-15(16)18)17(21)19-8-2-3-9-19/h4-5,12,14H,2-3,6-11H2,1H3
• InChIKey: VCXSGMIGHYGTPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-chloro-4-(pyrrolidine-1-carbonyl)phenoxy]-1-methanesulfonylpiperidine
• IUPAC Traditional name: 4-[2-chloro-4-(pyrrolidine-1-carbonyl)phenoxy]-1-methanesulfonylpiperidine
• Synonyms: 4-[2-chloro-4-(pyrrolidin-1-ylcarbonyl)phenoxy]-1-(methylsulfonyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8721483
• LogD (pH = 7.4): 0.8721484
• Log P: 0.8721484
• Molar Refractivity: 97.0621 cm^3
• Polarizability: 38.08933 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: 2.03
• LOG S: -3.75
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 3