ethyl 4-[(4-chlorophenyl)methyl]-1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidine-4-carboxylate

• ChemBase ID: 529540
• Molecular Formular: C21H26ClN3O2S
• Molecular Mass: 419.96804
• Monoisotopic Mass: 419.14342577
• SMILES: C1(C(=O)OCC)(Cc2ccc(Cl)cc2)CCN(Cc2cnc(nc2)SC)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1cnc(nc1)SC)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C21H26ClN3O2S/c1-3-27-19(26)21(12-16-4-6-18(22)7-5-16)8-10-25(11-9-21)15-17-13-23-20(28-2)24-14-17/h4-7,13-14H,3,8-12,15H2,1-2H3
• InChIKey: WVEIUXYDHYMMIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[(4-chlorophenyl)methyl]-1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 4-[(4-chlorophenyl)methyl]-1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidine-4-carboxylate
• Synonyms: ethyl 4-(4-chlorobenzyl)-1-{[2-(methylthio)-5-pyrimidinyl]methyl}-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.122052
• LogD (pH = 7.4): 4.472409
• Log P: 4.6123796
• Molar Refractivity: 115.8713 cm^3
• Polarizability: 44.890255 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.11
• LOG S: -4.13
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 5