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

• ChemBase ID: 497350
• Molecular Formular: C16H23N3O3
• Molecular Mass: 305.37212
• Monoisotopic Mass: 305.17394161
• SMILES: C1(C(=O)O)(CN(C(=O)CCCn2nccc2)CCC1)CC=C
• Canonical SMILES: C=CCC1(CCCN(C1)C(=O)CCCn1cccn1)C(=O)O
• InChI: InChI=1S/C16H23N3O3/c1-2-7-16(15(21)22)8-4-10-18(13-16)14(20)6-3-11-19-12-5-9-17-19/h2,5,9,12H,1,3-4,6-8,10-11,13H2,(H,21,22)
• InChIKey: XHTVGIHWXVEJLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(prop-2-en-1-yl)-1-[4-(1H-pyrazol-1-yl)butanoyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-(prop-2-en-1-yl)-1-[4-(pyrazol-1-yl)butanoyl]piperidine-3-carboxylic acid
• Synonyms: 3-allyl-1-[4-(1H-pyrazol-1-yl)butanoyl]-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.3150473
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.20242165
• LogD (pH = 7.4): -1.5384431
• Log P: 1.4153544
• Molar Refractivity: 94.091 cm^3
• Polarizability: 31.855164 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.51
• LOG S: -2.72
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 7