1-{1-[(3-carboxy-4-methoxyphenyl)methyl]piperidin-4-yl}piperidine-4-carboxylic acid

• ChemBase ID: 337311
• Molecular Formular: C20H28N2O5
• Molecular Mass: 376.44672
• Monoisotopic Mass: 376.19982201
• SMILES: c1(C(=O)O)c(ccc(c1)CN1CCC(N2CCC(C(=O)O)CC2)CC1)OC
• Canonical SMILES: COc1ccc(cc1C(=O)O)CN1CCC(CC1)N1CCC(CC1)C(=O)O
• InChI: InChI=1S/C20H28N2O5/c1-27-18-3-2-14(12-17(18)20(25)26)13-21-8-6-16(7-9-21)22-10-4-15(5-11-22)19(23)24/h2-3,12,15-16H,4-11,13H2,1H3,(H,23,24)(H,25,26)
• InChIKey: HJEGCNALVVPKMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(3-carboxy-4-methoxyphenyl)methyl]piperidin-4-yl}piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-{1-[(3-carboxy-4-methoxyphenyl)methyl]piperidin-4-yl}piperidine-4-carboxylic acid
• Synonyms: 1'-(3-carboxy-4-methoxybenzyl)-1,4'-bipiperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.143643
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.5426803
• LogD (pH = 7.4): -4.2001486
• Log P: -3.5547512
• Molar Refractivity: 102.1531 cm^3
• Polarizability: 39.40472 Å^3
• Polar Surface Area: 90.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.61
• LOG S: -5.39
• Polar Surface Area: 90.31 Å^2
• Rotatable Bonds: 6