4-(1H-imidazol-1-yl)-1-(oxane-2-carbonyl)piperidine-4-carboxylic acid

• ChemBase ID: 632565
• Molecular Formular: C15H21N3O4
• Molecular Mass: 307.34494
• Monoisotopic Mass: 307.15320617
• SMILES: C1(n2cncc2)(C(=O)O)CCN(C(=O)C2OCCCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)n1cncc1)C1CCCCO1
• InChI: InChI=1S/C15H21N3O4/c19-13(12-3-1-2-10-22-12)17-7-4-15(5-8-17,14(20)21)18-9-6-16-11-18/h6,9,11-12H,1-5,7-8,10H2,(H,20,21)
• InChIKey: VSZKVPDDVOTQIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-1-yl)-1-(oxane-2-carbonyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(imidazol-1-yl)-1-(oxane-2-carbonyl)piperidine-4-carboxylic acid
• Synonyms: 4-(1H-imidazol-1-yl)-1-(tetrahydro-2H-pyran-2-ylcarbonyl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6388097
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.91041756
• LogD (pH = 7.4): -1.6271005
• Log P: -0.88600034
• Molar Refractivity: 78.0969 cm^3
• Polarizability: 30.292759 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.25
• LOG S: -2.54
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 3