ethyl 1-[(5-chloro-2-hydroxyphenyl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylate

• ChemBase ID: 575489
• Molecular Formular: C18H26ClNO4
• Molecular Mass: 355.85634
• Monoisotopic Mass: 355.155036
• SMILES: C1(C(=O)OCC)(CN(Cc2c(ccc(c2)Cl)O)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)Cc1cc(Cl)ccc1O)C(=O)OCC
• InChI: InChI=1S/C18H26ClNO4/c1-3-24-17(22)18(8-10-23-2)7-4-9-20(13-18)12-14-11-15(19)5-6-16(14)21/h5-6,11,21H,3-4,7-10,12-13H2,1-2H3
• InChIKey: SJTBVMMPYGIAGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[(5-chloro-2-hydroxyphenyl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-[(5-chloro-2-hydroxyphenyl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylate
• Synonyms: ethyl 1-(5-chloro-2-hydroxybenzyl)-3-(2-methoxyethyl)-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.726191
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.20024261
• LogD (pH = 7.4): 1.7914085
• Log P: 2.0830364
• Molar Refractivity: 94.9139 cm^3
• Polarizability: 37.166084 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.93
• LOG S: -2.76
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 5