1-methanesulfonyl-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide

• ChemBase ID: 828419
• Molecular Formular: C18H21N3O4S
• Molecular Mass: 375.44204
• Monoisotopic Mass: 375.12527717
• SMILES: S(=O)(=O)(N1C(C(=O)Nc2cnc(Oc3ccccc3)cc2)CCCC1)C
• Canonical SMILES: O=C(C1CCCCN1S(=O)(=O)C)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C18H21N3O4S/c1-26(23,24)21-12-6-5-9-16(21)18(22)20-14-10-11-17(19-13-14)25-15-7-3-2-4-8-15/h2-4,7-8,10-11,13,16H,5-6,9,12H2,1H3,(H,20,22)
• InChIKey: XZRMHKCRCBIRAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methanesulfonyl-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide
• IUPAC Traditional name: 1-methanesulfonyl-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide
• Synonyms: 1-(methylsulfonyl)-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.317857
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7637671
• LogD (pH = 7.4): 1.7637774
• Log P: 1.7637825
• Molar Refractivity: 98.5069 cm^3
• Polarizability: 38.465416 Å^3
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.16
• LOG S: -3.78
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 4