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

• ChemBase ID: 410128
• Molecular Formular: C19H27NO4
• Molecular Mass: 333.42198
• Monoisotopic Mass: 333.19400835
• SMILES: N1(C(=O)CCC(=O)OC)CC(CCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COC(=O)CCC(=O)N1CCCC(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C19H27NO4/c1-23-17-7-3-5-15(13-17)8-9-16-6-4-12-20(14-16)18(21)10-11-19(22)24-2/h3,5,7,13,16H,4,6,8-12,14H2,1-2H3
• InChIKey: CGLDZYVAVOFLGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl}-4-oxobutanoate
• IUPAC Traditional name: methyl 4-{3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl}-4-oxobutanoate
• Synonyms: methyl 4-{3-[2-(3-methoxyphenyl)ethyl]-1-piperidinyl}-4-oxobutanoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4684296
• LogD (pH = 7.4): 2.4684296
• Log P: 2.4684296
• Molar Refractivity: 92.2955 cm^3
• Polarizability: 36.11885 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.17
• LOG S: -3.61
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 6