3-(2-{4-[4-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenoxy]piperidin-1-yl}-2-oxoethyl)-2,3-dihydro-1H-isoindol-1-one

• ChemBase ID: 820162
• Molecular Formular: C28H33N5O3
• Molecular Mass: 487.59332
• Monoisotopic Mass: 487.25833994
• SMILES: C1(=O)NC(CC(=O)N2CCC(CC2)Oc2ccc(CN(Cc3cn(nc3)C)C)cc2)c2c1cccc2
• Canonical SMILES: CN(Cc1cnn(c1)C)Cc1ccc(cc1)OC1CCN(CC1)C(=O)CC1NC(=O)c2c1cccc2
• InChI: InChI=1S/C28H33N5O3/c1-31(18-21-16-29-32(2)19-21)17-20-7-9-22(10-8-20)36-23-11-13-33(14-12-23)27(34)15-26-24-5-3-4-6-25(24)28(35)30-26/h3-10,16,19,23,26H,11-15,17-18H2,1-2H3,(H,30,35)
• InChIKey: CIBHFPKBCJDWMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{4-[4-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenoxy]piperidin-1-yl}-2-oxoethyl)-2,3-dihydro-1H-isoindol-1-one
• IUPAC Traditional name: 3-(2-{4-[4-({methyl[(1-methylpyrazol-4-yl)methyl]amino}methyl)phenoxy]piperidin-1-yl}-2-oxoethyl)-2,3-dihydroisoindol-1-one
• Synonyms: 3-(2-{4-[4-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenoxy]-1-piperidinyl}-2-oxoethyl)-1-isoindolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.245706
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.32031026
• LogD (pH = 7.4): 1.4112474
• Log P: 1.9599032
• Molar Refractivity: 150.7004 cm^3
• Polarizability: 53.118793 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.33
• LOG S: -4.32
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 8