3-[(1-cycloheptylpiperidin-3-yl)sulfamoyl]benzoic acid

• ChemBase ID: 742118
• Molecular Formular: C19H28N2O4S
• Molecular Mass: 380.50162
• Monoisotopic Mass: 380.17697839
• SMILES: S(=O)(=O)(NC1CN(C2CCCCCC2)CCC1)c1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)S(=O)(=O)NC1CCCN(C1)C1CCCCCC1
• InChI: InChI=1S/C19H28N2O4S/c22-19(23)15-7-5-11-18(13-15)26(24,25)20-16-8-6-12-21(14-16)17-9-3-1-2-4-10-17/h5,7,11,13,16-17,20H,1-4,6,8-10,12,14H2,(H,22,23)
• InChIKey: DILIETQVWVAWAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-cycloheptylpiperidin-3-yl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 3-[(1-cycloheptylpiperidin-3-yl)sulfamoyl]benzoic acid
• Synonyms: 3-{[(1-cycloheptyl-3-piperidinyl)amino]sulfonyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6515632
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.45551884
• LogD (pH = 7.4): 0.43851525
• Log P: 0.4583551
• Molar Refractivity: 101.2143 cm^3
• Polarizability: 40.113495 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.31
• LOG S: -5.66
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 4