1-{2-[ethyl(methyl)amino]acetyl}-4-[3-(propan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid

• ChemBase ID: 668137
• Molecular Formular: C17H28N4O3
• Molecular Mass: 336.42922
• Monoisotopic Mass: 336.21614078
• SMILES: C1(n2nc(cc2)C(C)C)(C(=O)O)CCN(C(=O)CN(CC)C)CC1
• Canonical SMILES: CCN(CC(=O)N1CCC(CC1)(C(=O)O)n1ccc(n1)C(C)C)C
• InChI: InChI=1S/C17H28N4O3/c1-5-19(4)12-15(22)20-10-7-17(8-11-20,16(23)24)21-9-6-14(18-21)13(2)3/h6,9,13H,5,7-8,10-12H2,1-4H3,(H,23,24)
• InChIKey: LYGCLYLLOHWOMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[ethyl(methyl)amino]acetyl}-4-[3-(propan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-{2-[ethyl(methyl)amino]acetyl}-4-(3-isopropylpyrazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-{[ethyl(methyl)amino]acetyl}-4-(3-isopropyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6929538
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7379042
• LogD (pH = 7.4): -1.8552015
• Log P: -1.7381163
• Molar Refractivity: 102.7786 cm^3
• Polarizability: 35.385723 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.74
• LOG S: -3.14
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 6