1-[2-(cyclopentylcarbamoyl)ethyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase ID: 845179
• Molecular Formular: C17H28N2O3
• Molecular Mass: 308.41582
• Monoisotopic Mass: 308.20999277
• SMILES: C1(C(=O)O)(CN(CCC(=O)NC2CCCC2)CCC1)CC=C
• Canonical SMILES: C=CCC1(CCCN(C1)CCC(=O)NC1CCCC1)C(=O)O
• InChI: InChI=1S/C17H28N2O3/c1-2-9-17(16(21)22)10-5-11-19(13-17)12-8-15(20)18-14-6-3-4-7-14/h2,14H,1,3-13H2,(H,18,20)(H,21,22)
• InChIKey: SHFMVACOJOPHAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(cyclopentylcarbamoyl)ethyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-[2-(cyclopentylcarbamoyl)ethyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• Synonyms: 3-allyl-1-[3-(cyclopentylamino)-3-oxopropyl]-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4607759
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6871533
• LogD (pH = 7.4): -0.68462765
• Log P: -0.6842574
• Molar Refractivity: 85.8792 cm^3
• Polarizability: 33.594738 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.16
• LOG S: -3.29
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 7