1-(cyclohex-3-ene-1-carbonyl)-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 589032
• Molecular Formular: C16H21N3O3
• Molecular Mass: 303.35624
• Monoisotopic Mass: 303.15829155
• SMILES: C1(n2cncc2)(C(=O)O)CCN(C(=O)C2CC=CCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)n1cncc1)C1CCC=CC1
• InChI: InChI=1S/C16H21N3O3/c20-14(13-4-2-1-3-5-13)18-9-6-16(7-10-18,15(21)22)19-11-8-17-12-19/h1-2,8,11-13H,3-7,9-10H2,(H,21,22)
• InChIKey: CRFASAQTUMISPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclohex-3-ene-1-carbonyl)-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(cyclohex-3-ene-1-carbonyl)-4-(imidazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-(cyclohex-3-en-1-ylcarbonyl)-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.816242
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.043752484
• LogD (pH = 7.4): -0.76232296
• Log P: -0.015716039
• Molar Refractivity: 82.075 cm^3
• Polarizability: 31.141945 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.25
• LOG S: -2.48
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3