1-(1-ethylpiperidine-2-carbonyl)-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 835429
• Molecular Formular: C18H28N4O3
• Molecular Mass: 348.43992
• Monoisotopic Mass: 348.21614078
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(C(=O)C2N(CC)CCCC2)CC1
• Canonical SMILES: CCN1CCCCC1C(=O)N1CCC(CC1)(C(=O)O)n1ncc(c1)C
• InChI: InChI=1S/C18H28N4O3/c1-3-20-9-5-4-6-15(20)16(23)21-10-7-18(8-11-21,17(24)25)22-13-14(2)12-19-22/h12-13,15H,3-11H2,1-2H3,(H,24,25)
• InChIKey: JOQIBKZLDCZFMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-ethylpiperidine-2-carbonyl)-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(1-ethylpiperidine-2-carbonyl)-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-[(1-ethylpiperidin-2-yl)carbonyl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5408292
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.545975
• LogD (pH = 7.4): -1.5907393
• Log P: -1.5447134
• Molar Refractivity: 105.9142 cm^3
• Polarizability: 36.50471 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.55
• LOG S: -3.06
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 4