ethyl 1-{[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-3-(2-methoxyethyl)piperidine-3-carboxylate

• ChemBase ID: 865307
• Molecular Formular: C19H30ClN3O3S
• Molecular Mass: 415.9778
• Monoisotopic Mass: 415.16964052
• SMILES: n1c(sc(c1Cl)CN1CC(C(=O)OCC)(CCC1)CCOC)N1CCCC1
• Canonical SMILES: COCCC1(CCCN(C1)Cc1sc(nc1Cl)N1CCCC1)C(=O)OCC
• InChI: InChI=1S/C19H30ClN3O3S/c1-3-26-17(24)19(8-12-25-2)7-6-9-22(14-19)13-15-16(20)21-18(27-15)23-10-4-5-11-23/h3-14H2,1-2H3
• InChIKey: FTGZGQVRWSCLCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-{[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-3-(2-methoxyethyl)piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-{[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-3-(2-methoxyethyl)piperidine-3-carboxylate
• Synonyms: ethyl 1-{[4-chloro-2-(1-pyrrolidinyl)-1,3-thiazol-5-yl]methyl}-3-(2-methoxyethyl)-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5276923
• LogD (pH = 7.4): 3.219965
• Log P: 3.666939
• Molar Refractivity: 110.4297 cm^3
• Polarizability: 42.244 Å^3
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.1
• LOG S: -3.12
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 6