1-{[2-(2-hydroxyethoxy)phenyl]methyl}-3-(2-methoxyethyl)piperidine-3-carboxylic acid

• ChemBase ID: 694829
• Molecular Formular: C18H27NO5
• Molecular Mass: 337.41068
• Monoisotopic Mass: 337.18892297
• SMILES: C1(C(=O)O)(CN(Cc2c(OCCO)cccc2)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)Cc1ccccc1OCCO)C(=O)O
• InChI: InChI=1S/C18H27NO5/c1-23-11-8-18(17(21)22)7-4-9-19(14-18)13-15-5-2-3-6-16(15)24-12-10-20/h2-3,5-6,20H,4,7-14H2,1H3,(H,21,22)
• InChIKey: UZTGQGUPLDFZLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(2-hydroxyethoxy)phenyl]methyl}-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-{[2-(2-hydroxyethoxy)phenyl]methyl}-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• Synonyms: 1-[2-(2-hydroxyethoxy)benzyl]-3-(2-methoxyethyl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.392084
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.2292675
• LogD (pH = 7.4): -1.2327436
• Log P: -1.227528
• Molar Refractivity: 91.366 cm^3
• Polarizability: 35.741947 Å^3
• Polar Surface Area: 79.23 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.95
• LOG S: -4.54
• Polar Surface Area: 79.23 Å^2
• Rotatable Bonds: 9