ethyl 3-[(2,4-difluorophenyl)methyl]-1-[4-(2-oxopiperidin-1-yl)butanoyl]piperidine-3-carboxylate

• ChemBase ID: 851025
• Molecular Formular: C24H32F2N2O4
• Molecular Mass: 450.5186864
• Monoisotopic Mass: 450.23301395
• SMILES: C1(CN(C(=O)CCCN2C(=O)CCCC2)CCC1)(C(=O)OCC)Cc1c(cc(cc1)F)F
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CCCN1CCCCC1=O)Cc1ccc(cc1F)F
• InChI: InChI=1S/C24H32F2N2O4/c1-2-32-23(31)24(16-18-9-10-19(25)15-20(18)26)11-6-14-28(17-24)22(30)8-5-13-27-12-4-3-7-21(27)29/h9-10,15H,2-8,11-14,16-17H2,1H3
• InChIKey: YDDHQCFMLJZLRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[(2,4-difluorophenyl)methyl]-1-[4-(2-oxopiperidin-1-yl)butanoyl]piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 3-[(2,4-difluorophenyl)methyl]-1-[4-(2-oxopiperidin-1-yl)butanoyl]piperidine-3-carboxylate
• Synonyms: ethyl 3-(2,4-difluorobenzyl)-1-[4-(2-oxo-1-piperidinyl)butanoyl]-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8842127
• LogD (pH = 7.4): 2.8842132
• Log P: 2.8842132
• Molar Refractivity: 116.2856 cm^3
• Polarizability: 44.62843 Å^3
• Polar Surface Area: 66.92 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 0
• Log P: 3.87
• LOG S: -3.74
• Polar Surface Area: 66.92 Å^2