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

• ChemBase ID: 455992
• Molecular Formular: C30H37N3O4
• Molecular Mass: 503.63248
• Monoisotopic Mass: 503.27840668
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2C(CC)CCCC2)CCC1)CCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CCN1C(=O)c2c(C1=O)cccc2N1CCCC(C1)C(=O)N1CCCCC1CC
• InChI: InChI=1S/C30H37N3O4/c1-3-23-11-4-5-17-32(23)28(34)22-10-8-16-31(20-22)26-14-7-13-25-27(26)30(36)33(29(25)35)18-15-21-9-6-12-24(19-21)37-2/h6-7,9,12-14,19,22-23H,3-5,8,10-11,15-18,20H2,1-2H3
• InChIKey: BTLBOYROEYSJLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.539456
• LogD (pH = 7.4): 4.539497
• Log P: 4.5394974
• Molar Refractivity: 145.3992 cm^3
• Polarizability: 54.756344 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 5.99
• LOG S: -6.53
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 5