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

• ChemBase ID: 334107
• Molecular Formular: C19H27ClN2O4S
• Molecular Mass: 414.94668
• Monoisotopic Mass: 414.13800603
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)N3CC(CCC3)C)cc2)Cl)CC1)C
• Canonical SMILES: CC1CCCN(C1)C(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C19H27ClN2O4S/c1-14-4-3-9-21(13-14)19(23)15-5-6-18(17(20)12-15)26-16-7-10-22(11-8-16)27(2,24)25/h5-6,12,14,16H,3-4,7-11,13H2,1-2H3
• InChIKey: GICDLYBKBAOEII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6816897
• LogD (pH = 7.4): 1.6816899
• Log P: 1.6816899
• Molar Refractivity: 106.1347 cm^3
• Polarizability: 41.748657 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: 5
• H Donor: 0
• Log P: 2.32
• LOG S: -4.59
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 3