4-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide

• ChemBase ID: 318243
• Molecular Formular: C20H29N5O4S
• Molecular Mass: 435.54036
• Monoisotopic Mass: 435.19402543
• SMILES: S(=O)(=O)(N1CCC(CC1)Oc1ccc(C(=O)N(Cc2n[nH]c(c2)C)C)cc1)N(C)C
• Canonical SMILES: CN(C(=O)c1ccc(cc1)OC1CCN(CC1)S(=O)(=O)N(C)C)Cc1n[nH]c(c1)C
• InChI: InChI=1S/C20H29N5O4S/c1-15-13-17(22-21-15)14-24(4)20(26)16-5-7-18(8-6-16)29-19-9-11-25(12-10-19)30(27,28)23(2)3/h5-8,13,19H,9-12,14H2,1-4H3,(H,21,22)
• InChIKey: MFJZYDUQZBPPOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide
• IUPAC Traditional name: 4-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide
• Synonyms: 4-({1-[(dimethylamino)sulfonyl]-4-piperidinyl}oxy)-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.482862
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.16312943
• LogD (pH = 7.4): 0.1632922
• Log P: 0.1632943
• Molar Refractivity: 116.2119 cm^3
• Polarizability: 44.733532 Å^3
• Polar Surface Area: 98.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.35
• LOG S: -5.49
• Polar Surface Area: 98.84 Å^2
• Rotatable Bonds: 5