ethyl 1-{1-[2-(cyclohexylmethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]piperidine-4-carbonyl}piperidine-4-carboxylate

• ChemBase ID: 404833
• Molecular Formular: C29H39N3O5
• Molecular Mass: 509.63706
• Monoisotopic Mass: 509.28897136
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CCC(C(=O)OCC)CC2)CC1)CC1CCCCC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)CC1CCCCC1
• InChI: InChI=1S/C29H39N3O5/c1-2-37-29(36)22-13-17-31(18-14-22)26(33)21-11-15-30(16-12-21)24-10-6-9-23-25(24)28(35)32(27(23)34)19-20-7-4-3-5-8-20/h6,9-10,20-22H,2-5,7-8,11-19H2,1H3
• InChIKey: XHFQVEXMZVSBTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-{1-[2-(cyclohexylmethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]piperidine-4-carbonyl}piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-{1-[2-(cyclohexylmethyl)-1,3-dioxoisoindol-4-yl]piperidine-4-carbonyl}piperidine-4-carboxylate
• Synonyms: ethyl 1-({1-[2-(cyclohexylmethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-4-piperidinyl}carbonyl)-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.4286356
• LogD (pH = 7.4): 3.4287574
• Log P: 3.428759
• Molar Refractivity: 142.2822 cm^3
• Polarizability: 53.763657 Å^3
• Polar Surface Area: 87.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.87
• LOG S: -6.99
• Polar Surface Area: 87.23 Å^2
• Rotatable Bonds: 5