methyl 4-{3-[(4-methoxyphenyl)amino]piperidin-1-yl}-4-oxobutanoate

• ChemBase ID: 578979
• Molecular Formular: C17H24N2O4
• Molecular Mass: 320.38346
• Monoisotopic Mass: 320.17360726
• SMILES: N1(C(=O)CCC(=O)OC)CC(Nc2ccc(cc2)OC)CCC1
• Canonical SMILES: COC(=O)CCC(=O)N1CCCC(C1)Nc1ccc(cc1)OC
• InChI: InChI=1S/C17H24N2O4/c1-22-15-7-5-13(6-8-15)18-14-4-3-11-19(12-14)16(20)9-10-17(21)23-2/h5-8,14,18H,3-4,9-12H2,1-2H3
• InChIKey: BTNKGUCSQIHOTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{3-[(4-methoxyphenyl)amino]piperidin-1-yl}-4-oxobutanoate
• IUPAC Traditional name: methyl 4-{3-[(4-methoxyphenyl)amino]piperidin-1-yl}-4-oxobutanoate
• Synonyms: methyl 4-{3-[(4-methoxyphenyl)amino]-1-piperidinyl}-4-oxobutanoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.70276034
• LogD (pH = 7.4): 0.96557295
• Log P: 0.9702129
• Molar Refractivity: 87.8789 cm^3
• Polarizability: 33.66976 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.27
• LOG S: -3.25
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5