2-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-[(1r,4r)-4-hydroxycyclohexyl]benzamide

• ChemBase ID: 325805
• Molecular Formular: C19H28N2O5S
• Molecular Mass: 396.50102
• Monoisotopic Mass: 396.17189301
• SMILES: S(=O)(=O)(N1CCC(Oc2c(C(=O)N[C@@H]3CC[C@H](CC3)O)cccc2)CC1)C
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NC(=O)c1ccccc1OC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C19H28N2O5S/c1-27(24,25)21-12-10-16(11-13-21)26-18-5-3-2-4-17(18)19(23)20-14-6-8-15(22)9-7-14/h2-5,14-16,22H,6-13H2,1H3,(H,20,23)/t14-,15-
• InChIKey: ZJVBIBZNFMDNNJ-SHTZXODSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-[(1r,4r)-4-hydroxycyclohexyl]benzamide
• IUPAC Traditional name: 2-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-[(1r,4r)-4-hydroxycyclohexyl]benzamide
• Synonyms: N-(trans-4-hydroxycyclohexyl)-2-{[1-(methylsulfonyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.201639
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.051182073
• LogD (pH = 7.4): 0.05118213
• Log P: 0.05118219
• Molar Refractivity: 102.5033 cm^3
• Polarizability: 40.47243 Å^3
• Polar Surface Area: 95.94 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: 0.19
• LOG S: -4.4
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 4