3-[(3-methoxyphenyl)methyl]-1-(pyridin-2-ylmethyl)piperidine-3-carboxylic acid

• ChemBase ID: 342408
• Molecular Formular: C20H24N2O3
• Molecular Mass: 340.41616
• Monoisotopic Mass: 340.17869264
• SMILES: C1(C(=O)O)(CN(Cc2ncccc2)CCC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CC1(CCCN(C1)Cc1ccccn1)C(=O)O
• InChI: InChI=1S/C20H24N2O3/c1-25-18-8-4-6-16(12-18)13-20(19(23)24)9-5-11-22(15-20)14-17-7-2-3-10-21-17/h2-4,6-8,10,12H,5,9,11,13-15H2,1H3,(H,23,24)
• InChIKey: NFCWDSLJCIYSFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-methoxyphenyl)methyl]-1-(pyridin-2-ylmethyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-[(3-methoxyphenyl)methyl]-1-(pyridin-2-ylmethyl)piperidine-3-carboxylic acid
• Synonyms: 3-(3-methoxybenzyl)-1-(pyridin-2-ylmethyl)piperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2696936
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.25664648
• LogD (pH = 7.4): 0.22873527
• Log P: 0.2572331
• Molar Refractivity: 95.8097 cm^3
• Polarizability: 37.576965 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