4-[3-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]-2-(1,3-thiazol-2-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 553176
• Molecular Formular: C24H28N4O3S
• Molecular Mass: 452.56912
• Monoisotopic Mass: 452.18821178
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CC(CCC2)C)CCC1)Cc1nccs1
• Canonical SMILES: CC1CCCN(C1)C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1nccs1
• InChI: InChI=1S/C24H28N4O3S/c1-16-5-3-11-27(13-16)22(29)17-6-4-10-26(14-17)19-8-2-7-18-21(19)24(31)28(23(18)30)15-20-25-9-12-32-20/h2,7-9,12,16-17H,3-6,10-11,13-15H2,1H3
• InChIKey: APEOFGFBPIIFNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]-2-(1,3-thiazol-2-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 4-[3-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]-2-(1,3-thiazol-2-ylmethyl)isoindole-1,3-dione
• Synonyms: 4-{3-[(3-methyl-1-piperidinyl)carbonyl]-1-piperidinyl}-2-(1,3-thiazol-2-ylmethyl)-1H-isoindole-1,3(2H)-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.5661137
• LogD (pH = 7.4): 2.566339
• Log P: 2.5663419
• Molar Refractivity: 124.2452 cm^3
• Polarizability: 46.378857 Å^3
• Polar Surface Area: 73.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.55
• LOG S: -4.99
• Polar Surface Area: 73.82 Å^2
• Rotatable Bonds: 4