3-[(3-cyanopiperidin-1-yl)sulfonyl]-N-(2,2,2-trifluoroethyl)benzamide

• ChemBase ID: 692180
• Molecular Formular: C15H16F3N3O3S
• Molecular Mass: 375.3660496
• Monoisotopic Mass: 375.08644705
• SMILES: S(=O)(=O)(N1CC(C#N)CCC1)c1cc(C(=O)NCC(F)(F)F)ccc1
• Canonical SMILES: N#CC1CCCN(C1)S(=O)(=O)c1cccc(c1)C(=O)NCC(F)(F)F
• InChI: InChI=1S/C15H16F3N3O3S/c16-15(17,18)10-20-14(22)12-4-1-5-13(7-12)25(23,24)21-6-2-3-11(8-19)9-21/h1,4-5,7,11H,2-3,6,9-10H2,(H,20,22)
• InChIKey: YBLUGDVXVUILOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-cyanopiperidin-1-yl)sulfonyl]-N-(2,2,2-trifluoroethyl)benzamide
• IUPAC Traditional name: 3-(3-cyanopiperidin-1-ylsulfonyl)-N-(2,2,2-trifluoroethyl)benzamide
• Synonyms: 3-[(3-cyanopiperidin-1-yl)sulfonyl]-N-(2,2,2-trifluoroethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.886614
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3430082
• LogD (pH = 7.4): 1.3430082
• Log P: 1.3430083
• Molar Refractivity: 84.6417 cm^3
• Polarizability: 31.809538 Å^3
• Polar Surface Area: 90.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.74
• LOG S: -3.69
• Polar Surface Area: 90.27 Å^2
• Rotatable Bonds: 4