1-tert-butyl-4-[4-hydroxy-4-(pyridin-3-yl)piperidine-1-carbonyl]pyrrolidin-2-one

• ChemBase ID: 375814
• Molecular Formular: C19H27N3O3
• Molecular Mass: 345.43598
• Monoisotopic Mass: 345.20524174
• SMILES: N1(C(=O)CC(C(=O)N2CCC(CC2)(c2cnccc2)O)C1)C(C)(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)(C)C)N1CCC(CC1)(O)c1cccnc1
• InChI: InChI=1S/C19H27N3O3/c1-18(2,3)22-13-14(11-16(22)23)17(24)21-9-6-19(25,7-10-21)15-5-4-8-20-12-15/h4-5,8,12,14,25H,6-7,9-11,13H2,1-3H3
• InChIKey: SKEGXOXAXRTFJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-4-[4-hydroxy-4-(pyridin-3-yl)piperidine-1-carbonyl]pyrrolidin-2-one
• IUPAC Traditional name: 1-tert-butyl-4-[4-hydroxy-4-(pyridin-3-yl)piperidine-1-carbonyl]pyrrolidin-2-one
• Synonyms: 1-tert-butyl-4-{[4-hydroxy-4-(3-pyridinyl)-1-piperidinyl]carbonyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.7855625
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5887638
• LogD (pH = 7.4): -0.5350247
• Log P: -0.5342831
• Molar Refractivity: 94.7313 cm^3
• Polarizability: 36.801064 Å^3
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.05
• LOG S: -2.99
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 3