2-[2-(3-methoxyphenyl)ethyl]-4-[3-(morpholine-4-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 558120
• Molecular Formular: C27H31N3O5
• Molecular Mass: 477.55214
• Monoisotopic Mass: 477.22637111
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCOCC2)CCC1)CCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CCN1C(=O)c2c(C1=O)cccc2N1CCCC(C1)C(=O)N1CCOCC1
• InChI: InChI=1S/C27H31N3O5/c1-34-21-7-2-5-19(17-21)10-12-30-26(32)22-8-3-9-23(24(22)27(30)33)29-11-4-6-20(18-29)25(31)28-13-15-35-16-14-28/h2-3,5,7-9,17,20H,4,6,10-16,18H2,1H3
• InChIKey: ADYIOFVRPGOEDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(3-methoxyphenyl)ethyl]-4-[3-(morpholine-4-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-[2-(3-methoxyphenyl)ethyl]-4-[3-(morpholine-4-carbonyl)piperidin-1-yl]isoindole-1,3-dione
• Synonyms: 2-[2-(3-methoxyphenyl)ethyl]-4-[3-(4-morpholinylcarbonyl)-1-piperidinyl]-1H-isoindole-1,3(2H)-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.531494
• LogD (pH = 7.4): 2.5315328
• Log P: 2.5315332
• Molar Refractivity: 133.3889 cm^3
• Polarizability: 49.950386 Å^3
• Polar Surface Area: 79.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.14
• LOG S: -3.77
• Polar Surface Area: 79.39 Å^2
• Rotatable Bonds: 5