3-[(3-methoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxylic acid

• ChemBase ID: 490149
• Molecular Formular: C20H24N2O3
• Molecular Mass: 340.41616
• Monoisotopic Mass: 340.17869264
• SMILES: C1(C(=O)O)(CN(Cc2cnccc2)CCC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CC1(CCCN(C1)Cc1cccnc1)C(=O)O
• InChI: InChI=1S/C20H24N2O3/c1-25-18-7-2-5-16(11-18)12-20(19(23)24)8-4-10-22(15-20)14-17-6-3-9-21-13-17/h2-3,5-7,9,11,13H,4,8,10,12,14-15H2,1H3,(H,23,24)
• InChIKey: PULZWFMYCIIPPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-methoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-[(3-methoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxylic acid
• Synonyms: 3-(3-methoxybenzyl)-1-(pyridin-3-ylmethyl)piperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4060452
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.16982736
• LogD (pH = 7.4): 0.16736259
• Log P: 0.1717058
• Molar Refractivity: 96.3319 cm^3
• Polarizability: 37.576122 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.44
• LOG S: -4.54
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 6