ethyl 4-[(4-chlorophenyl)methyl]-1-(3-phenoxypropanoyl)piperidine-4-carboxylate

• ChemBase ID: 655364
• Molecular Formular: C24H28ClNO4
• Molecular Mass: 429.93642
• Monoisotopic Mass: 429.17068606
• SMILES: N1(C(=O)CCOc2ccccc2)CCC(C(=O)OCC)(Cc2ccc(Cl)cc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)CCOc1ccccc1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C24H28ClNO4/c1-2-29-23(28)24(18-19-8-10-20(25)11-9-19)13-15-26(16-14-24)22(27)12-17-30-21-6-4-3-5-7-21/h3-11H,2,12-18H2,1H3
• InChIKey: QTJJDYVCADUBIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[(4-chlorophenyl)methyl]-1-(3-phenoxypropanoyl)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 4-[(4-chlorophenyl)methyl]-1-(3-phenoxypropanoyl)piperidine-4-carboxylate
• Synonyms: ethyl 4-(4-chlorobenzyl)-1-(3-phenoxypropanoyl)-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.4852242
• LogD (pH = 7.4): 4.4852242
• Log P: 4.4852242
• Molar Refractivity: 116.8222 cm^3
• Polarizability: 45.811512 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.63
• LOG S: -4.43
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 7