ethyl 4-[(2-chlorophenyl)methyl]-1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidine-4-carboxylate

• ChemBase ID: 430132
• Molecular Formular: C21H26ClNO5
• Molecular Mass: 407.88784
• Monoisotopic Mass: 407.14995062
• SMILES: C1(=C(OCCO1)C)C(=O)N1CCC(C(=O)OCC)(Cc2c(Cl)cccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)C1=C(C)OCCO1)Cc1ccccc1Cl
• InChI: InChI=1S/C21H26ClNO5/c1-3-26-20(25)21(14-16-6-4-5-7-17(16)22)8-10-23(11-9-21)19(24)18-15(2)27-12-13-28-18/h4-7H,3,8-14H2,1-2H3
• InChIKey: SCWFBWFJVVHCAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[(2-chlorophenyl)methyl]-1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 4-[(2-chlorophenyl)methyl]-1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidine-4-carboxylate
• Synonyms: ethyl 4-(2-chlorobenzyl)-1-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5049996
• LogD (pH = 7.4): 2.505
• Log P: 2.505
• Molar Refractivity: 108.106 cm^3
• Polarizability: 41.52861 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.94
• LOG S: -3.7
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 4