1-(cyclohex-3-en-1-ylmethyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 692781
• Molecular Formular: C16H23N3O2
• Molecular Mass: 289.37272
• Monoisotopic Mass: 289.17902699
• SMILES: C1(n2nccc2)(C(=O)O)CCN(CC1)CC1CC=CCC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)CC1CCC=CC1)n1cccn1
• InChI: InChI=1S/C16H23N3O2/c20-15(21)16(19-10-4-9-17-19)7-11-18(12-8-16)13-14-5-2-1-3-6-14/h1-2,4,9-10,14H,3,5-8,11-13H2,(H,20,21)
• InChIKey: SWZWUIVUDMYRCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclohex-3-en-1-ylmethyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(cyclohex-3-en-1-ylmethyl)-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-(cyclohex-3-en-1-ylmethyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5416784
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.84836197
• LogD (pH = 7.4): -0.8448935
• Log P: -0.8446988
• Molar Refractivity: 93.3985 cm^3
• Polarizability: 31.417454 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.68
• LOG S: -5.67
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4