1-cyclobutanecarbonyl-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylic acid

• ChemBase ID: 746096
• Molecular Formular: C20H25NO3
• Molecular Mass: 327.4174
• Monoisotopic Mass: 327.18344367
• SMILES: N1(C(=O)C2CCC2)CC(C(=O)O)(C/C=C/c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)(C/C=C/c1ccccc1)C(=O)O)C1CCC1
• InChI: InChI=1S/C20H25NO3/c22-18(17-10-4-11-17)21-14-6-13-20(15-21,19(23)24)12-5-9-16-7-2-1-3-8-16/h1-3,5,7-9,17H,4,6,10-15H2,(H,23,24)/b9-5+
• InChIKey: IMTBWCJAICSPFM-WEVVVXLNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclobutanecarbonyl-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-cyclobutanecarbonyl-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylic acid
• Synonyms: 1-(cyclobutylcarbonyl)-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.5491786
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6189656
• LogD (pH = 7.4): 0.84594655
• Log P: 3.6147494
• Molar Refractivity: 94.003 cm^3
• Polarizability: 36.20224 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.4
• LOG S: -4.49
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 5