3-[(4-hydroxypiperidin-1-yl)sulfonyl]-N-(pyrimidin-4-ylmethyl)benzamide

• ChemBase ID: 534967
• Molecular Formular: C17H20N4O4S
• Molecular Mass: 376.4301
• Monoisotopic Mass: 376.12052614
• SMILES: S(=O)(=O)(N1CCC(CC1)O)c1cc(C(=O)NCc2ncncc2)ccc1
• Canonical SMILES: OC1CCN(CC1)S(=O)(=O)c1cccc(c1)C(=O)NCc1ccncn1
• InChI: InChI=1S/C17H20N4O4S/c22-15-5-8-21(9-6-15)26(24,25)16-3-1-2-13(10-16)17(23)19-11-14-4-7-18-12-20-14/h1-4,7,10,12,15,22H,5-6,8-9,11H2,(H,19,23)
• InChIKey: IIHLYFZUNYWVIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-hydroxypiperidin-1-yl)sulfonyl]-N-(pyrimidin-4-ylmethyl)benzamide
• IUPAC Traditional name: 3-(4-hydroxypiperidin-1-ylsulfonyl)-N-(pyrimidin-4-ylmethyl)benzamide
• Synonyms: 3-[(4-hydroxypiperidin-1-yl)sulfonyl]-N-(pyrimidin-4-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.7923355
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.6985838
• LogD (pH = 7.4): -0.69856113
• Log P: -0.69856066
• Molar Refractivity: 96.4634 cm^3
• Polarizability: 37.2562 Å^3
• Polar Surface Area: 112.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.36
• LOG S: -2.95
• Polar Surface Area: 112.49 Å^2
• Rotatable Bonds: 4