2-{2-[3-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]piperidin-1-yl]-2-oxoethyl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 578328
• Molecular Formular: C24H26N2O5
• Molecular Mass: 422.47364
• Monoisotopic Mass: 422.18417194
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CC(=O)N1CC(Cc2cc(OC)ccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)CN1C(=O)c2c(C1=O)cccc2)Cc1cccc(c1)OC
• InChI: InChI=1S/C24H26N2O5/c1-31-18-7-4-6-17(12-18)13-24(16-27)10-5-11-25(15-24)21(28)14-26-22(29)19-8-2-3-9-20(19)23(26)30/h2-4,6-9,12,27H,5,10-11,13-16H2,1H3
• InChIKey: XXSBXQSBBIKMIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[3-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]piperidin-1-yl]-2-oxoethyl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-{2-[3-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]piperidin-1-yl]-2-oxoethyl}isoindole-1,3-dione
• Synonyms: 2-{2-[3-(hydroxymethyl)-3-(3-methoxybenzyl)-1-piperidinyl]-2-oxoethyl}-1H-isoindole-1,3(2H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.8018
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.768762
• LogD (pH = 7.4): 1.768762
• Log P: 1.768762
• Molar Refractivity: 115.8573 cm^3
• Polarizability: 43.939865 Å^3
• Polar Surface Area: 87.15 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: 2.15
• LOG S: -3.76
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 5