3-(2-oxo-2-{4-[2-(phenoxymethyl)-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}ethyl)-2,3-dihydro-1H-isoindol-1-one

• ChemBase ID: 642156
• Molecular Formular: C29H28N4O3
• Molecular Mass: 480.55762
• Monoisotopic Mass: 480.21614078
• SMILES: c1(n(c2c(n1)cccc2)C1CCN(C(=O)CC2NC(=O)c3c2cccc3)CC1)COc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)n1c(COc2ccccc2)nc2c1cccc2)CC1NC(=O)c2c1cccc2
• InChI: InChI=1S/C29H28N4O3/c34-28(18-25-22-10-4-5-11-23(22)29(35)31-25)32-16-14-20(15-17-32)33-26-13-7-6-12-24(26)30-27(33)19-36-21-8-2-1-3-9-21/h1-13,20,25H,14-19H2,(H,31,35)
• InChIKey: RIHVSPSDKXWTNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-oxo-2-{4-[2-(phenoxymethyl)-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}ethyl)-2,3-dihydro-1H-isoindol-1-one
• IUPAC Traditional name: 3-(2-oxo-2-{4-[2-(phenoxymethyl)-1,3-benzodiazol-1-yl]piperidin-1-yl}ethyl)-2,3-dihydroisoindol-1-one
• Synonyms: 3-(2-oxo-2-{4-[2-(phenoxymethyl)-1H-benzimidazol-1-yl]-1-piperidinyl}ethyl)-1-isoindolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.245738
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1282122
• LogD (pH = 7.4): 3.1731405
• Log P: 3.173747
• Molar Refractivity: 136.3885 cm^3
• Polarizability: 53.663612 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.21
• LOG S: -6.51
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6