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

• ChemBase ID: 360374
• Molecular Formular: C17H23N3O3
• Molecular Mass: 317.38282
• Monoisotopic Mass: 317.17394161
• SMILES: C1(C(=O)N2CCC(CC2)(c2cnccc2)O)CN(C(=O)C1)CC
• Canonical SMILES: CCN1CC(CC1=O)C(=O)N1CCC(CC1)(O)c1cccnc1
• InChI: InChI=1S/C17H23N3O3/c1-2-19-12-13(10-15(19)21)16(22)20-8-5-17(23,6-9-20)14-4-3-7-18-11-14/h3-4,7,11,13,23H,2,5-6,8-10,12H2,1H3
• InChIKey: ZKGXCSSOHOOSAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-[4-hydroxy-4-(pyridin-3-yl)piperidine-1-carbonyl]pyrrolidin-2-one
• IUPAC Traditional name: 1-ethyl-4-[4-hydroxy-4-(pyridin-3-yl)piperidine-1-carbonyl]pyrrolidin-2-one
• Synonyms: 1-ethyl-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): -1.2859155
• LogD (pH = 7.4): -1.2321764
• Log P: -1.2314348
• Molar Refractivity: 85.6743 cm^3
• Polarizability: 33.129276 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: -0.74
• LOG S: -2.19
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 3