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

• ChemBase ID: 572323
• Molecular Formular: C24H28N4O3S
• Molecular Mass: 452.56912
• Monoisotopic Mass: 452.18821178
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCCCCC2)CCC1)Cc1nccs1
• Canonical SMILES: O=C(N1CCCCCC1)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1nccs1
• InChI: InChI=1S/C24H28N4O3S/c29-22(26-11-3-1-2-4-12-26)17-7-6-13-27(15-17)19-9-5-8-18-21(19)24(31)28(23(18)30)16-20-25-10-14-32-20/h5,8-10,14,17H,1-4,6-7,11-13,15-16H2
• InChIKey: RONVSBFNPFKFBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(azepane-1-carbonyl)piperidin-1-yl]-2-(1,3-thiazol-2-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 4-[3-(azepane-1-carbonyl)piperidin-1-yl]-2-(1,3-thiazol-2-ylmethyl)isoindole-1,3-dione
• Synonyms: 4-[3-(1-azepanylcarbonyl)-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): 2.6457098
• LogD (pH = 7.4): 2.6459348
• Log P: 2.6459377
• Molar Refractivity: 124.3746 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: 3.59
• LOG S: -4.3
• Polar Surface Area: 73.82 Å^2
• Rotatable Bonds: 4