1-({1-[2-(pyridin-3-yl)acetyl]piperidin-4-yl}methyl)pyrrolidin-2-one

• ChemBase ID: 488832
• Molecular Formular: C17H23N3O2
• Molecular Mass: 301.38342
• Monoisotopic Mass: 301.17902699
• SMILES: N1(C(=O)CCC1)CC1CCN(C(=O)Cc2cnccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)CN1CCCC1=O)Cc1cccnc1
• InChI: InChI=1S/C17H23N3O2/c21-16-4-2-8-20(16)13-14-5-9-19(10-6-14)17(22)11-15-3-1-7-18-12-15/h1,3,7,12,14H,2,4-6,8-11,13H2
• InChIKey: ZEGYXKAKAAGFST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({1-[2-(pyridin-3-yl)acetyl]piperidin-4-yl}methyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-({1-[2-(pyridin-3-yl)acetyl]piperidin-4-yl}methyl)pyrrolidin-2-one
• Synonyms: 1-{[1-(3-pyridinylacetyl)-4-piperidinyl]methyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.10599874
• LogD (pH = 7.4): -0.026111487
• Log P: -0.024964627
• Molar Refractivity: 84.2599 cm^3
• Polarizability: 32.490944 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.1
• LOG S: -1.49
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 4