3-{[2-(carbamoylmethyl)piperidin-1-yl]sulfonyl}-N-cyclobutylbenzamide

• ChemBase ID: 690017
• Molecular Formular: C18H25N3O4S
• Molecular Mass: 379.4738
• Monoisotopic Mass: 379.1565773
• SMILES: S(=O)(=O)(N1C(CC(=O)N)CCCC1)c1cc(C(=O)NC2CCC2)ccc1
• Canonical SMILES: NC(=O)CC1CCCCN1S(=O)(=O)c1cccc(c1)C(=O)NC1CCC1
• InChI: InChI=1S/C18H25N3O4S/c19-17(22)12-15-8-1-2-10-21(15)26(24,25)16-9-3-5-13(11-16)18(23)20-14-6-4-7-14/h3,5,9,11,14-15H,1-2,4,6-8,10,12H2,(H2,19,22)(H,20,23)
• InChIKey: HERDHDLOEIHEFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(carbamoylmethyl)piperidin-1-yl]sulfonyl}-N-cyclobutylbenzamide
• IUPAC Traditional name: 3-[2-(carbamoylmethyl)piperidin-1-ylsulfonyl]-N-cyclobutylbenzamide
• Synonyms: 3-{[2-(2-amino-2-oxoethyl)piperidin-1-yl]sulfonyl}-N-cyclobutylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.085759
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8292647
• LogD (pH = 7.4): 0.8292648
• Log P: 0.82926494
• Molar Refractivity: 98.215 cm^3
• Polarizability: 38.501835 Å^3
• Polar Surface Area: 109.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.9
• LOG S: -2.73
• Polar Surface Area: 109.57 Å^2
• Rotatable Bonds: 5