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

• ChemBase ID: 692811
• Molecular Formular: C24H30N4O3S
• Molecular Mass: 454.585
• Monoisotopic Mass: 454.20386184
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N(CCCC)C)CCC1)Cc1nc(cs1)C
• Canonical SMILES: CCCCN(C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1scc(n1)C)C
• InChI: InChI=1S/C24H30N4O3S/c1-4-5-11-26(3)22(29)17-8-7-12-27(13-17)19-10-6-9-18-21(19)24(31)28(23(18)30)14-20-25-16(2)15-32-20/h6,9-10,15,17H,4-5,7-8,11-14H2,1-3H3
• InChIKey: XVGQCPNDJZFIPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.806091
• LogD (pH = 7.4): 2.80627
• Log P: 2.806272
• Molar Refractivity: 126.0967 cm^3
• Polarizability: 47.01548 Å^3
• Polar Surface Area: 73.82 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.24
• LOG S: -5.18
• Polar Surface Area: 73.82 Å^2
• Rotatable Bonds: 5