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

• ChemBase ID: 400637
• Molecular Formular: C27H31N3O5S
• Molecular Mass: 509.61714
• Monoisotopic Mass: 509.19844211
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCC(C(=O)OCC)CC2)CCC1)Cc1sccc1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1cccs1
• InChI: InChI=1S/C27H31N3O5S/c1-2-35-27(34)18-10-13-28(14-11-18)24(31)19-6-4-12-29(16-19)22-9-3-8-21-23(22)26(33)30(25(21)32)17-20-7-5-15-36-20/h3,5,7-9,15,18-19H,2,4,6,10-14,16-17H2,1H3
• InChIKey: DPLGJRUYIHPKLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.107699
• LogD (pH = 7.4): 3.1077373
• Log P: 3.1077378
• Molar Refractivity: 137.8857 cm^3
• Polarizability: 51.725857 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: 3.72
• LOG S: -6.8
• Polar Surface Area: 87.23 Å^2
• Rotatable Bonds: 5