1-[6-(morpholin-4-yl)pyrimidin-4-yl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 846486
• Molecular Formular: C17H22N6O3
• Molecular Mass: 358.39498
• Monoisotopic Mass: 358.17533859
• SMILES: C1(n2nccc2)(C(=O)O)CCN(c2cc(N3CCOCC3)ncn2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1ncnc(c1)N1CCOCC1)n1cccn1
• InChI: InChI=1S/C17H22N6O3/c24-16(25)17(23-5-1-4-20-23)2-6-21(7-3-17)14-12-15(19-13-18-14)22-8-10-26-11-9-22/h1,4-5,12-13H,2-3,6-11H2,(H,24,25)
• InChIKey: GXNOTPNYDRMYEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[6-(morpholin-4-yl)pyrimidin-4-yl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[6-(morpholin-4-yl)pyrimidin-4-yl]-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-(6-morpholin-4-ylpyrimidin-4-yl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.816019
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -1.0345715
• LogD (pH = 7.4): -1.5990294
• Log P: -1.0203717
• Molar Refractivity: 107.8298 cm^3
• Polarizability: 35.466747 Å^3
• Polar Surface Area: 96.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.01
• LOG S: -2.72
• Polar Surface Area: 96.61 Å^2
• Rotatable Bonds: 4