N-[2-(piperidin-1-yl)ethyl]-3-[(pyridin-3-ylmethyl)sulfamoyl]benzamide

• ChemBase ID: 608901
• Molecular Formular: C20H26N4O3S
• Molecular Mass: 402.51044
• Monoisotopic Mass: 402.17256171
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCN2CCCCC2)ccc1)NCc1cnccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCc1cccnc1)NCCN1CCCCC1
• InChI: InChI=1S/C20H26N4O3S/c25-20(22-10-13-24-11-2-1-3-12-24)18-7-4-8-19(14-18)28(26,27)23-16-17-6-5-9-21-15-17/h4-9,14-15,23H,1-3,10-13,16H2,(H,22,25)
• InChIKey: CEAWUBYZJOWJPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(piperidin-1-yl)ethyl]-3-[(pyridin-3-ylmethyl)sulfamoyl]benzamide
• IUPAC Traditional name: N-[2-(piperidin-1-yl)ethyl]-3-[(pyridin-3-ylmethyl)sulfamoyl]benzamide
• Synonyms: N-(2-piperidin-1-ylethyl)-3-{[(pyridin-3-ylmethyl)amino]sulfonyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.876778
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3638614
• LogD (pH = 7.4): 0.47668085
• Log P: 1.1540421
• Molar Refractivity: 109.7045 cm^3
• Polarizability: 42.665085 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.17
• LOG S: -1.83
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 7