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

• ChemBase ID: 573876
• Molecular Formular: C22H27NO5
• Molecular Mass: 385.45348
• Monoisotopic Mass: 385.18892297
• SMILES: c1(c(cc(cc1OC)OC)OC)CN1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: COc1cc(OC)c(c(c1)OC)CN1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C22H27NO5/c1-26-18-11-20(27-2)19(21(12-18)28-3)14-23-9-5-8-17(13-23)15-6-4-7-16(10-15)22(24)25/h4,6-7,10-12,17H,5,8-9,13-14H2,1-3H3,(H,24,25)
• InChIKey: WMSNILPBFNDRSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7958887
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.7208139
• LogD (pH = 7.4): 0.6925105
• Log P: 0.72461116
• Molar Refractivity: 107.9551 cm^3
• Polarizability: 41.568184 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.31
• LOG S: -4.84
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 7