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

• ChemBase ID: 428943
• Molecular Formular: C17H25N3O4
• Molecular Mass: 335.3981
• Monoisotopic Mass: 335.1845063
• SMILES: C1(n2cncc2)(C(=O)O)CCN(C(=O)C2CC(OCC2)(C)C)CC1
• Canonical SMILES: O=C(C1CCOC(C1)(C)C)N1CCC(CC1)(C(=O)O)n1cncc1
• InChI: InChI=1S/C17H25N3O4/c1-16(2)11-13(3-10-24-16)14(21)19-7-4-17(5-8-19,15(22)23)20-9-6-18-12-20/h6,9,12-13H,3-5,7-8,10-11H2,1-2H3,(H,22,23)
• InChIKey: XUTBTXDPPPSVOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,2-dimethyloxane-4-carbonyl)-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(2,2-dimethyloxane-4-carbonyl)-4-(imidazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)carbonyl]-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5704868
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6814261
• LogD (pH = 7.4): -1.3975489
• Log P: -0.658123
• Molar Refractivity: 87.5639 cm^3
• Polarizability: 33.94934 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: 0.7
• LOG S: -2.24
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 3