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

• ChemBase ID: 531066
• Molecular Formular: C25H30N4O3S
• Molecular Mass: 466.5957
• Monoisotopic Mass: 466.20386184
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCCCCC2)CCC1)C(c1nccs1)C
• Canonical SMILES: O=C(N1CCCCCC1)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)C(c1nccs1)C
• InChI: InChI=1S/C25H30N4O3S/c1-17(22-26-11-15-33-22)29-24(31)19-9-6-10-20(21(19)25(29)32)28-14-7-8-18(16-28)23(30)27-12-4-2-3-5-13-27/h6,9-11,15,17-18H,2-5,7-8,12-14,16H2,1H3
• InChIKey: LTVMAKWWQZIULB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(azepane-1-carbonyl)piperidin-1-yl]-2-[1-(1,3-thiazol-2-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 4-[3-(azepane-1-carbonyl)piperidin-1-yl]-2-[1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione
• Synonyms: 4-[3-(1-azepanylcarbonyl)-1-piperidinyl]-2-[1-(1,3-thiazol-2-yl)ethyl]-1H-isoindole-1,3(2H)-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.2145002
• LogD (pH = 7.4): 3.2146995
• Log P: 3.214702
• Molar Refractivity: 128.8685 cm^3
• Polarizability: 48.21292 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: 3.9
• LOG S: -4.57
• Polar Surface Area: 73.82 Å^2
• Rotatable Bonds: 4