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

• ChemBase ID: 399968
• Molecular Formular: C28H30N4O3S
• Molecular Mass: 502.6278
• Monoisotopic Mass: 502.20386184
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N(CCc2ccccc2)C)CCC1)C(c1nccs1)C
• Canonical SMILES: O=C(C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)C(c1nccs1)C)N(CCc1ccccc1)C
• InChI: InChI=1S/C28H30N4O3S/c1-19(25-29-14-17-36-25)32-27(34)22-11-6-12-23(24(22)28(32)35)31-15-7-10-21(18-31)26(33)30(2)16-13-20-8-4-3-5-9-20/h3-6,8-9,11-12,14,17,19,21H,7,10,13,15-16,18H2,1-2H3
• InChIKey: IBVJCTOEZTZUPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.9327006
• LogD (pH = 7.4): 3.932899
• Log P: 3.9329014
• Molar Refractivity: 141.4931 cm^3
• Polarizability: 52.982994 Å^3
• Polar Surface Area: 73.82 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: 4.56
• LOG S: -5.94
• Polar Surface Area: 73.82 Å^2
• Rotatable Bonds: 7