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

• ChemBase ID: 322113
• Molecular Formular: C31H41N5O4S
• Molecular Mass: 579.75334
• Monoisotopic Mass: 579.28792582
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)NCC2(N3CCOCC3)CCCCCC2)CC1)C(c1nccs1)C
• Canonical SMILES: O=C(C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)C(c1nccs1)C)NCC1(CCCCCC1)N1CCOCC1
• InChI: InChI=1S/C31H41N5O4S/c1-22(28-32-13-20-41-28)36-29(38)24-7-6-8-25(26(24)30(36)39)34-14-9-23(10-15-34)27(37)33-21-31(11-4-2-3-5-12-31)35-16-18-40-19-17-35/h6-8,13,20,22-23H,2-5,9-12,14-19,21H2,1H3,(H,33,37)
• InChIKey: WEUSOIVTPQYESN-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-{[1-(morpholin-4-yl)cycloheptyl]methyl}piperidine-4-carboxamide
• IUPAC Traditional name: 1-{1,3-dioxo-2-[1-(1,3-thiazol-2-yl)ethyl]isoindol-4-yl}-N-{[1-(morpholin-4-yl)cycloheptyl]methyl}piperidine-4-carboxamide
• Synonyms: 1-{1,3-dioxo-2-[1-(1,3-thiazol-2-yl)ethyl]-2,3-dihydro-1H-isoindol-4-yl}-N-{[1-(4-morpholinyl)cycloheptyl]methyl}-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.388392
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.4612719
• LogD (pH = 7.4): 3.120972
• Log P: 3.5079355
• Molar Refractivity: 159.9812 cm^3
• Polarizability: 60.75146 Å^3
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.3
• LOG S: -4.74
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 7