N-(1,3-dihydroxy-2-methylpropan-2-yl)-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase ID: 833644
• Molecular Formular: C17H25N3O4
• Molecular Mass: 335.3981
• Monoisotopic Mass: 335.1845063
• SMILES: N1(C(=O)CCC(C(=O)NC(CO)(CO)C)C1)CCc1ncccc1
• Canonical SMILES: OCC(NC(=O)C1CCC(=O)N(C1)CCc1ccccn1)(CO)C
• InChI: InChI=1S/C17H25N3O4/c1-17(11-21,12-22)19-16(24)13-5-6-15(23)20(10-13)9-7-14-4-2-3-8-18-14/h2-4,8,13,21-22H,5-7,9-12H2,1H3,(H,19,24)
• InChIKey: ZZRKSDBXUHSZAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-dihydroxy-2-methylpropan-2-yl)-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC Traditional name: N-(1,3-dihydroxy-2-methylpropan-2-yl)-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• Synonyms: N-[2-hydroxy-1-(hydroxymethyl)-1-methylethyl]-6-oxo-1-[2-(2-pyridinyl)ethyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.889076
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.3745272
• LogD (pH = 7.4): -1.3311398
• Log P: -1.3305541
• Molar Refractivity: 88.0863 cm^3
• Polarizability: 34.503796 Å^3
• Polar Surface Area: 102.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.1
• LOG S: -0.72
• Polar Surface Area: 102.76 Å^2
• Rotatable Bonds: 7