3-(3-methylbut-2-en-1-yl)-1-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]piperidine-3-carboxylic acid

• ChemBase ID: 421977
• Molecular Formular: C19H27N3O3
• Molecular Mass: 345.43598
• Monoisotopic Mass: 345.20524174
• SMILES: C1(C(=O)N2CC(C(=O)O)(CC=C(C)C)CCC2)(CC1)Cn1nccc1
• Canonical SMILES: CC(=CCC1(CCCN(C1)C(=O)C1(CC1)Cn1cccn1)C(=O)O)C
• InChI: InChI=1S/C19H27N3O3/c1-15(2)5-7-19(17(24)25)6-3-11-21(13-19)16(23)18(8-9-18)14-22-12-4-10-20-22/h4-5,10,12H,3,6-9,11,13-14H2,1-2H3,(H,24,25)
• InChIKey: RNQBDXBJAMARFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methylbut-2-en-1-yl)-1-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-(3-methylbut-2-en-1-yl)-1-[1-(pyrazol-1-ylmethyl)cyclopropanecarbonyl]piperidine-3-carboxylic acid
• Synonyms: 3-(3-methyl-2-buten-1-yl)-1-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]carbonyl}-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.24797
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1146504
• LogD (pH = 7.4): -0.611053
• Log P: 2.3919642
• Molar Refractivity: 106.5648 cm^3
• Polarizability: 36.64146 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.37
• LOG S: -3.74
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 6