2-[(1-hydroxycyclohexyl)methyl]-4-{4-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]piperazin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 606648
• Molecular Formular: C29H35N3O4
• Molecular Mass: 489.6059
• Monoisotopic Mass: 489.26275662
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(CC1)C/C=C/c1c(OC)cccc1)CC1(O)CCCCC1
• Canonical SMILES: COc1ccccc1/C=C/CN1CCN(CC1)c1cccc2c1C(=O)N(C2=O)CC1(O)CCCCC1
• InChI: InChI=1S/C29H35N3O4/c1-36-25-13-4-3-9-22(25)10-8-16-30-17-19-31(20-18-30)24-12-7-11-23-26(24)28(34)32(27(23)33)21-29(35)14-5-2-6-15-29/h3-4,7-13,35H,2,5-6,14-21H2,1H3/b10-8+
• InChIKey: WKJIDXIBGBSZLS-CSKARUKUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-hydroxycyclohexyl)methyl]-4-{4-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]piperazin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-[(1-hydroxycyclohexyl)methyl]-4-{4-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]piperazin-1-yl}isoindole-1,3-dione
• Synonyms: 2-[(1-hydroxycyclohexyl)methyl]-4-{4-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-1-piperazinyl}-1H-isoindole-1,3(2H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.373137
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.5841372
• LogD (pH = 7.4): 3.9397907
• Log P: 4.0819173
• Molar Refractivity: 143.2807 cm^3
• Polarizability: 53.682842 Å^3
• Polar Surface Area: 73.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.7
• LOG S: -5.61
• Polar Surface Area: 73.32 Å^2
• Rotatable Bonds: 6