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

• ChemBase ID: 476892
• Molecular Formular: C32H33N3O4
• Molecular Mass: 523.62212
• Monoisotopic Mass: 523.24710655
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2Cc3c(CC2)cccc3)CCC1)CCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CCN1C(=O)c2c(C1=O)c(ccc2)N1CCCC(C1)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C32H33N3O4/c1-39-26-11-4-7-22(19-26)14-18-35-31(37)27-12-5-13-28(29(27)32(35)38)33-16-6-10-25(21-33)30(36)34-17-15-23-8-2-3-9-24(23)20-34/h2-5,7-9,11-13,19,25H,6,10,14-18,20-21H2,1H3
• InChIKey: UGCPFPKIXZQQPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(3-methoxyphenyl)ethyl]-4-[3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 4-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-2-[2-(3-methoxyphenyl)ethyl]isoindole-1,3-dione
• Synonyms: 4-[3-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-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): 4.514356
• LogD (pH = 7.4): 4.5143948
• Log P: 4.514395
• Molar Refractivity: 152.2366 cm^3
• Polarizability: 56.975304 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 5.6
• LOG S: -6.44
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 5