3-(prop-2-en-1-yl)-1-[3-(trimethyl-1H-pyrazol-4-yl)propanoyl]piperidine-3-carboxylic acid

• ChemBase ID: 497459
• Molecular Formular: C18H27N3O3
• Molecular Mass: 333.42528
• Monoisotopic Mass: 333.20524174
• SMILES: n1n(c(c(c1C)CCC(=O)N1CC(C(=O)O)(CC=C)CCC1)C)C
• Canonical SMILES: C=CCC1(CCCN(C1)C(=O)CCc1c(C)nn(c1C)C)C(=O)O
• InChI: InChI=1S/C18H27N3O3/c1-5-9-18(17(23)24)10-6-11-21(12-18)16(22)8-7-15-13(2)19-20(4)14(15)3/h5H,1,6-12H2,2-4H3,(H,23,24)
• InChIKey: SQBGGPHRBPXRDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(prop-2-en-1-yl)-1-[3-(trimethyl-1H-pyrazol-4-yl)propanoyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-(prop-2-en-1-yl)-1-[3-(trimethylpyrazol-4-yl)propanoyl]piperidine-3-carboxylic acid
• Synonyms: 3-allyl-1-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]piperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.112326
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.28902146
• LogD (pH = 7.4): -1.3470443
• Log P: 1.4097427
• Molar Refractivity: 104.2018 cm^3
• Polarizability: 35.290615 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: 2.12
• LOG S: -3.44
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 6