1-(2-oxo-2-{4-[2-(pyridin-2-yl)-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}ethyl)-4-phenylpyrrolidin-2-one

• ChemBase ID: 506187
• Molecular Formular: C29H29N5O2
• Molecular Mass: 479.57286
• Monoisotopic Mass: 479.23212519
• SMILES: c1(nc2c(n1C1CCN(C(=O)CN3C(=O)CC(C3)c3ccccc3)CC1)cccc2)c1ncccc1
• Canonical SMILES: O=C(N1CCC(CC1)n1c(nc2c1cccc2)c1ccccn1)CN1CC(CC1=O)c1ccccc1
• InChI: InChI=1S/C29H29N5O2/c35-27-18-22(21-8-2-1-3-9-21)19-33(27)20-28(36)32-16-13-23(14-17-32)34-26-12-5-4-10-24(26)31-29(34)25-11-6-7-15-30-25/h1-12,15,22-23H,13-14,16-20H2
• InChIKey: UUBKVHRJUJZVJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-oxo-2-{4-[2-(pyridin-2-yl)-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}ethyl)-4-phenylpyrrolidin-2-one
• IUPAC Traditional name: 1-(2-oxo-2-{4-[2-(pyridin-2-yl)-1,3-benzodiazol-1-yl]piperidin-1-yl}ethyl)-4-phenylpyrrolidin-2-one
• Synonyms: 1-(2-oxo-2-{4-[2-(2-pyridinyl)-1H-benzimidazol-1-yl]-1-piperidinyl}ethyl)-4-phenyl-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.477034
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7738388
• LogD (pH = 7.4): 2.7739992
• Log P: 2.7740014
• Molar Refractivity: 147.3223 cm^3
• Polarizability: 54.85625 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.13
• LOG S: -5.14
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 5