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

• ChemBase ID: 663813
• Molecular Formular: C19H27N5O4S
• Molecular Mass: 421.51378
• Monoisotopic Mass: 421.17837537
• SMILES: S(=O)(=O)(N1CCC(Oc2cc(C(=O)N(Cc3[nH]ncc3)C)ccc2)CC1)N(C)C
• Canonical SMILES: CN(C(=O)c1cccc(c1)OC1CCN(CC1)S(=O)(=O)N(C)C)Cc1ccn[nH]1
• InChI: InChI=1S/C19H27N5O4S/c1-22(2)29(26,27)24-11-8-17(9-12-24)28-18-6-4-5-15(13-18)19(25)23(3)14-16-7-10-20-21-16/h4-7,10,13,17H,8-9,11-12,14H2,1-3H3,(H,20,21)
• InChIKey: DRUBCHJSLPCEID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}-N-methyl-N-(1H-pyrazol-5-ylmethyl)benzamide
• IUPAC Traditional name: 3-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}-N-methyl-N-(2H-pyrazol-3-ylmethyl)benzamide
• Synonyms: 3-({1-[(dimethylamino)sulfonyl]-4-piperidinyl}oxy)-N-methyl-N-(1H-pyrazol-5-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.973821
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.19788459
• LogD (pH = 7.4): -0.19774076
• Log P: -0.19773778
• Molar Refractivity: 111.4619 cm^3
• Polarizability: 42.97721 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: 0.08
• LOG S: -4.69
• Polar Surface Area: 98.84 Å^2
• Rotatable Bonds: 5