2-{4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}morpholine

• ChemBase ID: 421137
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)C2OCCNC2)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)C1CNCCO1
• InChI: InChI=1S/C20H26N4O3/c1-26-16-4-2-3-15(11-16)17-12-22-23-19(17)14-5-8-24(9-6-14)20(25)18-13-21-7-10-27-18/h2-4,11-12,14,18,21H,5-10,13H2,1H3,(H,22,23)
• InChIKey: WIJHZLDZGSKVIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}morpholine
• IUPAC Traditional name: 2-{4-[4-(3-methoxyphenyl)-2H-pyrazol-3-yl]piperidine-1-carbonyl}morpholine
• Synonyms: 2-({4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}carbonyl)morpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.060674
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3674544
• LogD (pH = 7.4): 0.32900327
• Log P: 0.8259449
• Molar Refractivity: 103.2403 cm^3
• Polarizability: 40.984722 Å^3
• Polar Surface Area: 79.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.01
• LOG S: -2.76
• Polar Surface Area: 79.48 Å^2
• Rotatable Bonds: 4