3-(3-methylbut-2-en-1-yl)-1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidine-3-carboxylic acid

• ChemBase ID: 450109
• Molecular Formular: C18H27N3O3
• Molecular Mass: 333.42528
• Monoisotopic Mass: 333.20524174
• SMILES: c1(C(=O)N2CC(C(=O)O)(CC=C(C)C)CCC2)cc(n[nH]1)C(C)C
• Canonical SMILES: CC(=CCC1(CCCN(C1)C(=O)c1[nH]nc(c1)C(C)C)C(=O)O)C
• InChI: InChI=1S/C18H27N3O3/c1-12(2)6-8-18(17(23)24)7-5-9-21(11-18)16(22)15-10-14(13(3)4)19-20-15/h6,10,13H,5,7-9,11H2,1-4H3,(H,19,20)(H,23,24)
• InChIKey: JIGYDTWFUGAVIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methylbut-2-en-1-yl)-1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(5-isopropyl-2H-pyrazole-3-carbonyl)-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid
• Synonyms: 1-[(3-isopropyl-1H-pyrazol-5-yl)carbonyl]-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• H Donor: 2
• LogD (pH = 5.5): 1.3497858
• LogD (pH = 7.4): -0.2971443
• Log P: 2.8704937
• Molar Refractivity: 94.2181 cm^3
• Polarizability: 35.242767 Å^3
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.9938164
• H Acceptors: 4

供应商提供(Chembridge)

• H Donor: 2
• Log P: 2.05
• LOG S: -3.38
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4