1-{[(4-methoxyphenyl)methyl]carbamoyl}-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase ID: 317494
• Molecular Formular: C18H24N2O4
• Molecular Mass: 332.39416
• Monoisotopic Mass: 332.17360726
• SMILES: C1(C(=O)O)(CN(C(=O)NCc2ccc(cc2)OC)CCC1)CC=C
• Canonical SMILES: C=CCC1(CCCN(C1)C(=O)NCc1ccc(cc1)OC)C(=O)O
• InChI: InChI=1S/C18H24N2O4/c1-3-9-18(16(21)22)10-4-11-20(13-18)17(23)19-12-14-5-7-15(24-2)8-6-14/h3,5-8H,1,4,9-13H2,2H3,(H,19,23)(H,21,22)
• InChIKey: QVILIHUWSYVHTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(4-methoxyphenyl)methyl]carbamoyl}-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-{[(4-methoxyphenyl)methyl]carbamoyl}-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• Synonyms: 3-allyl-1-{[(4-methoxybenzyl)amino]carbonyl}-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.3072433
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0264095
• LogD (pH = 7.4): -0.7135313
• Log P: 2.244178
• Molar Refractivity: 90.8835 cm^3
• Polarizability: 35.004833 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.47
• LOG S: -3.73
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 6