1-[2-(3,4-dimethoxyphenyl)acetyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase ID: 349775
• Molecular Formular: C19H25NO5
• Molecular Mass: 347.4055
• Monoisotopic Mass: 347.17327291
• SMILES: C1(C(=O)O)(CN(C(=O)Cc2cc(c(cc2)OC)OC)CCC1)CC=C
• Canonical SMILES: C=CCC1(CCCN(C1)C(=O)Cc1ccc(c(c1)OC)OC)C(=O)O
• InChI: InChI=1S/C19H25NO5/c1-4-8-19(18(22)23)9-5-10-20(13-19)17(21)12-14-6-7-15(24-2)16(11-14)25-3/h4,6-7,11H,1,5,8-10,12-13H2,2-3H3,(H,22,23)
• InChIKey: ISBYWLIJOWYLEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3,4-dimethoxyphenyl)acetyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-[2-(3,4-dimethoxyphenyl)acetyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• Synonyms: 3-allyl-1-[(3,4-dimethoxyphenyl)acetyl]-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0331497
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8285587
• LogD (pH = 7.4): -0.8335066
• Log P: 2.306243
• Molar Refractivity: 93.8826 cm^3
• Polarizability: 36.394527 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.48
• LOG S: -3.85
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 7