N-benzyl-N-[2-(dimethylamino)ethyl]-1-{1,3-dioxo-2-[1-(1,3-thiazol-2-yl)ethyl]-2,3-dihydro-1H-isoindol-4-yl}piperidine-4-carboxamide

• ChemBase ID: 370765
• Molecular Formular: C30H35N5O3S
• Molecular Mass: 545.6956
• Monoisotopic Mass: 545.24606101
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N(Cc2ccccc2)CCN(C)C)CC1)C(c1nccs1)C
• Canonical SMILES: CN(CCN(C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)C(c1nccs1)C)Cc1ccccc1)C
• InChI: InChI=1S/C30H35N5O3S/c1-21(27-31-14-19-39-27)35-29(37)24-10-7-11-25(26(24)30(35)38)33-15-12-23(13-16-33)28(36)34(18-17-32(2)3)20-22-8-5-4-6-9-22/h4-11,14,19,21,23H,12-13,15-18,20H2,1-3H3
• InChIKey: ZSHQPMIJNMKSCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-N-[2-(dimethylamino)ethyl]-1-{1,3-dioxo-2-[1-(1,3-thiazol-2-yl)ethyl]-2,3-dihydro-1H-isoindol-4-yl}piperidine-4-carboxamide
• IUPAC Traditional name: N-benzyl-N-[2-(dimethylamino)ethyl]-1-{1,3-dioxo-2-[1-(1,3-thiazol-2-yl)ethyl]isoindol-4-yl}piperidine-4-carboxamide
• Synonyms: N-benzyl-N-[2-(dimethylamino)ethyl]-1-{1,3-dioxo-2-[1-(1,3-thiazol-2-yl)ethyl]-2,3-dihydro-1H-isoindol-4-yl}-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.6524429
• LogD (pH = 7.4): 2.4081132
• Log P: 3.5069773
• Molar Refractivity: 154.9112 cm^3
• Polarizability: 58.18598 Å^3
• Polar Surface Area: 77.06 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.96
• LOG S: -4.6
• Polar Surface Area: 77.06 Å^2
• Rotatable Bonds: 8