ethyl 4-[(3-methoxyphenyl)methyl]-1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperidine-4-carboxylate

• ChemBase ID: 491799
• Molecular Formular: C24H29N3O3S
• Molecular Mass: 439.57036
• Monoisotopic Mass: 439.1929628
• SMILES: n1(c2nccs2)c(CN2CCC(C(=O)OCC)(Cc3cc(OC)ccc3)CC2)ccc1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1cccn1c1nccs1)Cc1cccc(c1)OC
• InChI: InChI=1S/C24H29N3O3S/c1-3-30-22(28)24(17-19-6-4-8-21(16-19)29-2)9-13-26(14-10-24)18-20-7-5-12-27(20)23-25-11-15-31-23/h4-8,11-12,15-16H,3,9-10,13-14,17-18H2,1-2H3
• InChIKey: JWSNASALHBYQQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[(3-methoxyphenyl)methyl]-1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 4-[(3-methoxyphenyl)methyl]-1-{[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}piperidine-4-carboxylate
• Synonyms: ethyl 4-(3-methoxybenzyl)-1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5020335
• LogD (pH = 7.4): 4.209921
• Log P: 4.6917334
• Molar Refractivity: 132.4721 cm^3
• Polarizability: 47.50416 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: 4.11
• LOG S: -3.32
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 6