1-{3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}-2-ethylpiperidine

• ChemBase ID: 315311
• Molecular Formular: C20H29ClN2O4S
• Molecular Mass: 428.97326
• Monoisotopic Mass: 428.1536561
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)N3C(CC)CCCC3)cc2)Cl)CC1)C
• Canonical SMILES: CCC1CCCCN1C(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C20H29ClN2O4S/c1-3-16-6-4-5-11-23(16)20(24)15-7-8-19(18(21)14-15)27-17-9-12-22(13-10-17)28(2,25)26/h7-8,14,16-17H,3-6,9-13H2,1-2H3
• InChIKey: MPEWLIGEGFKERL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}-2-ethylpiperidine
• IUPAC Traditional name: 1-{3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}-2-ethylpiperidine
• Synonyms: 1-(3-chloro-4-{[1-(methylsulfonyl)-4-piperidinyl]oxy}benzoyl)-2-ethylpiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2558143
• LogD (pH = 7.4): 2.2558146
• Log P: 2.2558146
• Molar Refractivity: 110.6059 cm^3
• Polarizability: 43.580128 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.85
• LOG S: -4.6
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 3