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

• ChemBase ID: 345983
• Molecular Formular: C19H27NO4
• Molecular Mass: 333.42198
• Monoisotopic Mass: 333.19400835
• SMILES: C1(C(=O)O)(CN(C(=O)CCc2c(C)cccc2)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)C(=O)CCc1ccccc1C)C(=O)O
• InChI: InChI=1S/C19H27NO4/c1-15-6-3-4-7-16(15)8-9-17(21)20-12-5-10-19(14-20,18(22)23)11-13-24-2/h3-4,6-7H,5,8-14H2,1-2H3,(H,22,23)
• InChIKey: MQJZCKWGUJHGIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2917304
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.413152
• LogD (pH = 7.4): -0.3235586
• Log P: 2.6454427
• Molar Refractivity: 92.6332 cm^3
• Polarizability: 35.88333 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.62
• LOG S: -3.87
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 7