3-{1-[(2,4,6-trimethoxyphenyl)methyl]piperidin-2-yl}propanoic acid

• ChemBase ID: 861083
• Molecular Formular: C18H27NO5
• Molecular Mass: 337.41068
• Monoisotopic Mass: 337.18892297
• SMILES: c1(CN2C(CCC(=O)O)CCCC2)c(cc(cc1OC)OC)OC
• Canonical SMILES: COc1cc(OC)cc(c1CN1CCCCC1CCC(=O)O)OC
• InChI: InChI=1S/C18H27NO5/c1-22-14-10-16(23-2)15(17(11-14)24-3)12-19-9-5-4-6-13(19)7-8-18(20)21/h10-11,13H,4-9,12H2,1-3H3,(H,20,21)
• InChIKey: QFGCHMDZFDSEHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(2,4,6-trimethoxyphenyl)methyl]piperidin-2-yl}propanoic acid
• IUPAC Traditional name: 3-{1-[(2,4,6-trimethoxyphenyl)methyl]piperidin-2-yl}propanoic acid
• Synonyms: 3-[1-(2,4,6-trimethoxybenzyl)piperidin-2-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4074461
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.37562993
• LogD (pH = 7.4): -0.40421322
• Log P: -0.3745575
• Molar Refractivity: 91.3415 cm^3
• Polarizability: 35.781403 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.89
• LOG S: -5.34
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 8