1-[2-(cyclopropylcarbamoyl)ethyl]-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase ID: 668302
• Molecular Formular: C17H28N2O3
• Molecular Mass: 308.41582
• Monoisotopic Mass: 308.20999277
• SMILES: C1(C(=O)O)(CN(CCC(=O)NC2CC2)CCC1)CC=C(C)C
• Canonical SMILES: O=C(NC1CC1)CCN1CCCC(C1)(CC=C(C)C)C(=O)O
• InChI: InChI=1S/C17H28N2O3/c1-13(2)6-9-17(16(21)22)8-3-10-19(12-17)11-7-15(20)18-14-4-5-14/h6,14H,3-5,7-12H2,1-2H3,(H,18,20)(H,21,22)
• InChIKey: QMOBTICDHQPORM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(cyclopropylcarbamoyl)ethyl]-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-[2-(cyclopropylcarbamoyl)ethyl]-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid
• Synonyms: 1-[3-(cyclopropylamino)-3-oxopropyl]-3-(3-methyl-2-buten-1-yl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5708232
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9470852
• LogD (pH = 7.4): -0.943888
• Log P: -0.94338024
• Molar Refractivity: 86.6327 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: 2.11
• LOG S: -3.25
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 7