3-[(4-aminopiperidin-1-yl)sulfonyl]-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide

• ChemBase ID: 649016
• Molecular Formular: C16H21N5O4S
• Molecular Mass: 379.43404
• Monoisotopic Mass: 379.13142518
• SMILES: S(=O)(=O)(N1CCC(CC1)N)c1cc(C(=O)NCc2nc(on2)C)ccc1
• Canonical SMILES: NC1CCN(CC1)S(=O)(=O)c1cccc(c1)C(=O)NCc1noc(n1)C
• InChI: InChI=1S/C16H21N5O4S/c1-11-19-15(20-25-11)10-18-16(22)12-3-2-4-14(9-12)26(23,24)21-7-5-13(17)6-8-21/h2-4,9,13H,5-8,10,17H2,1H3,(H,18,22)
• InChIKey: FAIYFQWSFXQGRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-aminopiperidin-1-yl)sulfonyl]-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide
• IUPAC Traditional name: 3-(4-aminopiperidin-1-ylsulfonyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide
• Synonyms: 3-[(4-aminopiperidin-1-yl)sulfonyl]-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.598316
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.602773
• LogD (pH = 7.4): -2.9003112
• Log P: -0.4130189
• Molar Refractivity: 96.5463 cm^3
• Polarizability: 36.866314 Å^3
• Polar Surface Area: 131.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.14
• LOG S: -3.16
• Polar Surface Area: 131.42 Å^2
• Rotatable Bonds: 4