4-(3-tert-butyl-1H-pyrazol-1-yl)-1-[2-(dimethylamino)propanoyl]piperidine-4-carboxylic acid

• ChemBase ID: 778057
• Molecular Formular: C18H30N4O3
• Molecular Mass: 350.4558
• Monoisotopic Mass: 350.23179084
• SMILES: C1(n2nc(cc2)C(C)(C)C)(C(=O)O)CCN(C(=O)C(N(C)C)C)CC1
• Canonical SMILES: CN(C(C(=O)N1CCC(CC1)(C(=O)O)n1ccc(n1)C(C)(C)C)C)C
• InChI: InChI=1S/C18H30N4O3/c1-13(20(5)6)15(23)21-11-8-18(9-12-21,16(24)25)22-10-7-14(19-22)17(2,3)4/h7,10,13H,8-9,11-12H2,1-6H3,(H,24,25)
• InChIKey: OYVGEPZOJCZKSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-tert-butyl-1H-pyrazol-1-yl)-1-[2-(dimethylamino)propanoyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(3-tert-butylpyrazol-1-yl)-1-[2-(dimethylamino)propanoyl]piperidine-4-carboxylic acid
• Synonyms: 4-(3-tert-butyl-1H-pyrazol-1-yl)-1-(N,N-dimethylalanyl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8502285
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.965246
• LogD (pH = 7.4): -1.0742184
• Log P: -0.96357477
• Molar Refractivity: 107.0249 cm^3
• Polarizability: 37.220432 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.9
• LOG S: -3.38
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 5