4-{2-chloro-4-[3-(methoxymethyl)pyrrolidine-1-carbonyl]phenoxy}-1-methanesulfonylpiperidine

• ChemBase ID: 625283
• Molecular Formular: C19H27ClN2O5S
• Molecular Mass: 430.94608
• Monoisotopic Mass: 430.13292065
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)N3CC(CC3)COC)cc2)Cl)CC1)C
• Canonical SMILES: COCC1CCN(C1)C(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C19H27ClN2O5S/c1-26-13-14-5-8-21(12-14)19(23)15-3-4-18(17(20)11-15)27-16-6-9-22(10-7-16)28(2,24)25/h3-4,11,14,16H,5-10,12-13H2,1-2H3
• InChIKey: ZXAOPDRPDPHNRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-chloro-4-[3-(methoxymethyl)pyrrolidine-1-carbonyl]phenoxy}-1-methanesulfonylpiperidine
• IUPAC Traditional name: 4-{2-chloro-4-[3-(methoxymethyl)pyrrolidine-1-carbonyl]phenoxy}-1-methanesulfonylpiperidine
• Synonyms: 4-(2-chloro-4-{[3-(methoxymethyl)-1-pyrrolidinyl]carbonyl}phenoxy)-1-(methylsulfonyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.4851257
• LogD (pH = 7.4): 0.48512584
• Log P: 0.48512584
• Molar Refractivity: 108.1148 cm^3
• Polarizability: 42.481926 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.35
• LOG S: -3.93
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 4