3-(2-methoxyethyl)-1-[3-(2-methoxyphenyl)propanoyl]piperidine-3-carboxylic acid

• ChemBase ID: 706996
• Molecular Formular: C19H27NO5
• Molecular Mass: 349.42138
• Monoisotopic Mass: 349.18892297
• SMILES: C1(C(=O)O)(CN(C(=O)CCc2c(OC)cccc2)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)C(=O)CCc1ccccc1OC)C(=O)O
• InChI: InChI=1S/C19H27NO5/c1-24-13-11-19(18(22)23)10-5-12-20(14-19)17(21)9-8-15-6-3-4-7-16(15)25-2/h3-4,6-7H,5,8-14H2,1-2H3,(H,22,23)
• InChIKey: UDRCRXRRUFCRDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyethyl)-1-[3-(2-methoxyphenyl)propanoyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-(2-methoxyethyl)-1-[3-(2-methoxyphenyl)propanoyl]piperidine-3-carboxylic acid
• Synonyms: 3-(2-methoxyethyl)-1-[3-(2-methoxyphenyl)propanoyl]-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.088838
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.54994565
• LogD (pH = 7.4): -1.1315751
• Log P: 1.97435
• Molar Refractivity: 94.0552 cm^3
• Polarizability: 36.656265 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.07
• LOG S: -3.52
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 8