3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]benzamide

• ChemBase ID: 645766
• Molecular Formular: C19H25ClN4O4S
• Molecular Mass: 440.9442
• Monoisotopic Mass: 440.12850398
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)N(Cc3cn(nc3)C)C)cc2)Cl)CC1)C
• Canonical SMILES: Cn1ncc(c1)CN(C(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C)C
• InChI: InChI=1S/C19H25ClN4O4S/c1-22(12-14-11-21-23(2)13-14)19(25)15-4-5-18(17(20)10-15)28-16-6-8-24(9-7-16)29(3,26)27/h4-5,10-11,13,16H,6-9,12H2,1-3H3
• InChIKey: QRPLSFOKQUSMRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]benzamide
• IUPAC Traditional name: 3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzamide
• Synonyms: 3-chloro-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-{[1-(methylsulfonyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.61860365
• LogD (pH = 7.4): 0.6186831
• Log P: 0.6186841
• Molar Refractivity: 123.0371 cm^3
• Polarizability: 43.31001 Å^3
• Polar Surface Area: 84.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.91
• LOG S: -4.01
• Polar Surface Area: 84.74 Å^2
• Rotatable Bonds: 5