4-hydroxy-N-(4-methanesulfonylphenyl)-4-(pyrrolidin-1-ylmethyl)piperidine-1-carboxamide

• ChemBase ID: 839347
• Molecular Formular: C18H27N3O4S
• Molecular Mass: 381.48968
• Monoisotopic Mass: 381.17222736
• SMILES: S(=O)(=O)(c1ccc(NC(=O)N2CCC(CC2)(CN2CCCC2)O)cc1)C
• Canonical SMILES: O=C(N1CCC(CC1)(O)CN1CCCC1)Nc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C18H27N3O4S/c1-26(24,25)16-6-4-15(5-7-16)19-17(22)21-12-8-18(23,9-13-21)14-20-10-2-3-11-20/h4-7,23H,2-3,8-14H2,1H3,(H,19,22)
• InChIKey: INAYESCHCZWWLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-N-(4-methanesulfonylphenyl)-4-(pyrrolidin-1-ylmethyl)piperidine-1-carboxamide
• IUPAC Traditional name: 4-hydroxy-N-(4-methanesulfonylphenyl)-4-(pyrrolidin-1-ylmethyl)piperidine-1-carboxamide
• Synonyms: 4-hydroxy-N-[4-(methylsulfonyl)phenyl]-4-(pyrrolidin-1-ylmethyl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.5627165
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.5999465
• LogD (pH = 7.4): -2.4981773
• Log P: -0.16865838
• Molar Refractivity: 102.5687 cm^3
• Polarizability: 39.62025 Å^3
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.57
• LOG S: -2.47
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 4