methyl 4-[3-(2-{[(2-fluorophenyl)methyl]carbamoyl}ethyl)piperidin-1-yl]-4-oxobutanoate

• ChemBase ID: 866267
• Molecular Formular: C20H27FN2O4
• Molecular Mass: 378.4377832
• Monoisotopic Mass: 378.19548557
• SMILES: N1(C(=O)CCC(=O)OC)CC(CCC(=O)NCc2c(F)cccc2)CCC1
• Canonical SMILES: COC(=O)CCC(=O)N1CCCC(C1)CCC(=O)NCc1ccccc1F
• InChI: InChI=1S/C20H27FN2O4/c1-27-20(26)11-10-19(25)23-12-4-5-15(14-23)8-9-18(24)22-13-16-6-2-3-7-17(16)21/h2-3,6-7,15H,4-5,8-14H2,1H3,(H,22,24)
• InChIKey: QSJNETRSVNOYML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[3-(2-{[(2-fluorophenyl)methyl]carbamoyl}ethyl)piperidin-1-yl]-4-oxobutanoate
• IUPAC Traditional name: methyl 4-[3-(2-{[(2-fluorophenyl)methyl]carbamoyl}ethyl)piperidin-1-yl]-4-oxobutanoate
• Synonyms: methyl 4-(3-{3-[(2-fluorobenzyl)amino]-3-oxopropyl}-1-piperidinyl)-4-oxobutanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.994381
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4559634
• LogD (pH = 7.4): 1.4559636
• Log P: 1.4559636
• Molar Refractivity: 98.9506 cm^3
• Polarizability: 38.283283 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.7
• LOG S: -4.1
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 8