ethyl 3-[(3-methoxyphenyl)methyl]-1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperidine-3-carboxylate

• ChemBase ID: 436800
• Molecular Formular: C24H29N3O3S
• Molecular Mass: 439.57036
• Monoisotopic Mass: 439.1929628
• SMILES: C1(C(=O)OCC)(CN(Cc2n(c3nccs3)ccc2)CCC1)Cc1cc(OC)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1cccn1c1nccs1)Cc1cccc(c1)OC
• InChI: InChI=1S/C24H29N3O3S/c1-3-30-22(28)24(16-19-7-4-9-21(15-19)29-2)10-6-12-26(18-24)17-20-8-5-13-27(20)23-25-11-14-31-23/h4-5,7-9,11,13-15H,3,6,10,12,16-18H2,1-2H3
• InChIKey: MAZPNMZUYFHQQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[(3-methoxyphenyl)methyl]-1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 3-[(3-methoxyphenyl)methyl]-1-{[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}piperidine-3-carboxylate
• Synonyms: ethyl 3-(3-methoxybenzyl)-1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0125308
• LogD (pH = 7.4): 3.7714407
• Log P: 4.847641
• Molar Refractivity: 132.3181 cm^3
• Polarizability: 47.504154 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.9
• LOG S: -3.08
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 6