ethyl 2-[4-(4-fluorobenzenesulfonyl)-1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]acetate

• ChemBase ID: 715950
• Molecular Formular: C21H26FNO5S
• Molecular Mass: 423.4982432
• Monoisotopic Mass: 423.15157216
• SMILES: S(=O)(=O)(C1(CC(=O)OCC)CCN(Cc2oc(cc2)C)CC1)c1ccc(cc1)F
• Canonical SMILES: CCOC(=O)CC1(CCN(CC1)Cc1ccc(o1)C)S(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C21H26FNO5S/c1-3-27-20(24)14-21(29(25,26)19-8-5-17(22)6-9-19)10-12-23(13-11-21)15-18-7-4-16(2)28-18/h4-9H,3,10-15H2,1-2H3
• InChIKey: XMIJYXAKEUWSPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[4-(4-fluorobenzenesulfonyl)-1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]acetate
• IUPAC Traditional name: ethyl 2-[4-(4-fluorobenzenesulfonyl)-1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]acetate
• Synonyms: ethyl {4-[(4-fluorophenyl)sulfonyl]-1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}acetate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6467314
• LogD (pH = 7.4): 2.5271525
• Log P: 2.565378
• Molar Refractivity: 107.8246 cm^3
• Polarizability: 42.39618 Å^3
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.24
• LOG S: -3.04
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 6