2-{1-[4-hydroxy-4-(pyridin-2-yl)piperidin-1-yl]-1-oxobutan-2-yl}-2,3-dihydro-1H-isoindol-1-one

• ChemBase ID: 482553
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: N1(C(=O)c2c(C1)cccc2)C(C(=O)N1CCC(CC1)(c1ncccc1)O)CC
• Canonical SMILES: CCC(N1Cc2c(C1=O)cccc2)C(=O)N1CCC(CC1)(O)c1ccccn1
• InChI: InChI=1S/C22H25N3O3/c1-2-18(25-15-16-7-3-4-8-17(16)20(25)26)21(27)24-13-10-22(28,11-14-24)19-9-5-6-12-23-19/h3-9,12,18,28H,2,10-11,13-15H2,1H3
• InChIKey: IOTDDCAMDVOGBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[4-hydroxy-4-(pyridin-2-yl)piperidin-1-yl]-1-oxobutan-2-yl}-2,3-dihydro-1H-isoindol-1-one
• IUPAC Traditional name: 2-{1-[4-hydroxy-4-(pyridin-2-yl)piperidin-1-yl]-1-oxobutan-2-yl}-3H-isoindol-1-one
• Synonyms: 2-(1-{[4-hydroxy-4-(2-pyridinyl)-1-piperidinyl]carbonyl}propyl)-1-isoindolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.36014
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3258977
• LogD (pH = 7.4): 1.3660847
• Log P: 1.3666244
• Molar Refractivity: 105.9001 cm^3
• Polarizability: 40.638866 Å^3
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.65
• LOG S: -4.47
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 3