1-(morpholine-4-carbonyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 382157
• Molecular Formular: C14H20N4O4
• Molecular Mass: 308.333
• Monoisotopic Mass: 308.14845514
• SMILES: C1(n2nccc2)(C(=O)O)CCN(C(=O)N2CCOCC2)CC1
• Canonical SMILES: O=C(N1CCOCC1)N1CCC(CC1)(C(=O)O)n1cccn1
• InChI: InChI=1S/C14H20N4O4/c19-12(20)14(18-5-1-4-15-18)2-6-16(7-3-14)13(21)17-8-10-22-11-9-17/h1,4-5H,2-3,6-11H2,(H,19,20)
• InChIKey: IFXJBWFMUWAXPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(morpholine-4-carbonyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(morpholine-4-carbonyl)-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-(morpholin-4-ylcarbonyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7347786
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.519575
• LogD (pH = 7.4): -4.039411
• Log P: -0.8519813
• Molar Refractivity: 88.3527 cm^3
• Polarizability: 29.624216 Å^3
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.2
• LOG S: -2.59
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 2