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

• ChemBase ID: 477927
• Molecular Formular: C29H33N5O3S
• Molecular Mass: 531.66902
• Monoisotopic Mass: 531.23041094
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N(Cc2ccccc2)CCN(C)C)CC1)Cc1nccs1
• Canonical SMILES: CN(CCN(C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1nccs1)Cc1ccccc1)C
• InChI: InChI=1S/C29H33N5O3S/c1-31(2)16-17-33(19-21-7-4-3-5-8-21)27(35)22-11-14-32(15-12-22)24-10-6-9-23-26(24)29(37)34(28(23)36)20-25-30-13-18-38-25/h3-10,13,18,22H,11-12,14-17,19-20H2,1-2H3
• InChIKey: UUJAWRCYODDTHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.08365147
• LogD (pH = 7.4): 1.8393487
• Log P: 2.938213
• Molar Refractivity: 150.4173 cm^3
• Polarizability: 56.347694 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: 3.65
• LOG S: -4.34
• Polar Surface Area: 77.06 Å^2
• Rotatable Bonds: 8