1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase ID: 623556
• Molecular Formular: C18H27N3O3
• Molecular Mass: 333.42528
• Monoisotopic Mass: 333.20524174
• SMILES: c1(CC(=O)N2CC(C(=O)O)(CC=C(C)C)CCC2)c([nH]nc1C)C
• Canonical SMILES: CC(=CCC1(CCCN(C1)C(=O)Cc1c(C)n[nH]c1C)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)10-15-13(3)19-20-14(15)4/h6H,5,7-11H2,1-4H3,(H,19,20)(H,23,24)
• InChIKey: VMHKWIXWHOHFIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid
• Synonyms: 1-[(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-3-(3-methyl-2-buten-1-yl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.437006
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.72543913
• LogD (pH = 7.4): -1.0218328
• Log P: 1.6299732
• Molar Refractivity: 94.3403 cm^3
• Polarizability: 35.368378 Å^3
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.84
• LOG S: -4.06
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 5