methyl 5-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}-5-oxopentanoate

• ChemBase ID: 624233
• Molecular Formular: C20H29NO3
• Molecular Mass: 331.44916
• Monoisotopic Mass: 331.21474379
• SMILES: N1(C(=O)CCCC(=O)OC)CC(CCc2c(C)cccc2)CCC1
• Canonical SMILES: COC(=O)CCCC(=O)N1CCCC(C1)CCc1ccccc1C
• InChI: InChI=1S/C20H29NO3/c1-16-7-3-4-9-18(16)13-12-17-8-6-14-21(15-17)19(22)10-5-11-20(23)24-2/h3-4,7,9,17H,5-6,8,10-15H2,1-2H3
• InChIKey: TXWSEOGXXWSFMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}-5-oxopentanoate
• IUPAC Traditional name: methyl 5-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}-5-oxopentanoate
• Synonyms: methyl 5-{3-[2-(2-methylphenyl)ethyl]-1-piperidinyl}-5-oxopentanoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5840907
• LogD (pH = 7.4): 3.584091
• Log P: 3.584091
• Molar Refractivity: 95.4745 cm^3
• Polarizability: 37.19943 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.92
• LOG S: -4.63
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 7