3-ethyl-1-[3-(4-methoxyphenyl)propanoyl]piperidine-3-carboxylic acid

• ChemBase ID: 706546
• Molecular Formular: C18H25NO4
• Molecular Mass: 319.3954
• Monoisotopic Mass: 319.17835829
• SMILES: C1(C(=O)O)(CN(C(=O)CCc2ccc(cc2)OC)CCC1)CC
• Canonical SMILES: CCC1(CCCN(C1)C(=O)CCc1ccc(cc1)OC)C(=O)O
• InChI: InChI=1S/C18H25NO4/c1-3-18(17(21)22)11-4-12-19(13-18)16(20)10-7-14-5-8-15(23-2)9-6-14/h5-6,8-9H,3-4,7,10-13H2,1-2H3,(H,21,22)
• InChIKey: LHRBURNXLUOEJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-1-[3-(4-methoxyphenyl)propanoyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-ethyl-1-[3-(4-methoxyphenyl)propanoyl]piperidine-3-carboxylic acid
• Synonyms: 3-ethyl-1-[3-(4-methoxyphenyl)propanoyl]-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.362688
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6017879
• LogD (pH = 7.4): -0.14858152
• Log P: 2.7679021
• Molar Refractivity: 87.3753 cm^3
• Polarizability: 34.104954 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.97
• LOG S: -4.07
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 6