ethyl 1-[(2-chloro-4-fluorophenyl)methyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylate

• ChemBase ID: 659972
• Molecular Formular: C21H29ClFNO3
• Molecular Mass: 397.9112632
• Monoisotopic Mass: 397.18199969
• SMILES: C1(C(=O)OCC)(CC2OCCCC2)CCN(Cc2c(cc(cc2)F)Cl)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1ccc(cc1Cl)F)CC1CCCCO1
• InChI: InChI=1S/C21H29ClFNO3/c1-2-26-20(25)21(14-18-5-3-4-12-27-18)8-10-24(11-9-21)15-16-6-7-17(23)13-19(16)22/h6-7,13,18H,2-5,8-12,14-15H2,1H3
• InChIKey: AZZUVOVXHNWUPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[(2-chloro-4-fluorophenyl)methyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-[(2-chloro-4-fluorophenyl)methyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
• Synonyms: ethyl 1-(2-chloro-4-fluorobenzyl)-4-(tetrahydro-2H-pyran-2-ylmethyl)-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8924916
• LogD (pH = 7.4): 4.2223783
• Log P: 4.354366
• Molar Refractivity: 105.1156 cm^3
• Polarizability: 41.03879 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.66
• LOG S: -3.85
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5