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

• ChemBase ID: 408387
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: c1(C(=O)N2CC(N3CCOCC3)CCC2)cc(n[nH]1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1n[nH]c(c1)C(=O)N1CCCC(C1)N1CCOCC1
• InChI: InChI=1S/C20H26N4O3/c1-26-19-7-3-2-6-16(19)17-13-18(22-21-17)20(25)24-8-4-5-15(14-24)23-9-11-27-12-10-23/h2-3,6-7,13,15H,4-5,8-12,14H2,1H3,(H,21,22)
• InChIKey: WVFXODKJRPEXHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.154893
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.54519767
• LogD (pH = 7.4): 1.5710062
• Log P: 1.6365364
• Molar Refractivity: 104.0269 cm^3
• Polarizability: 40.78075 Å^3
• Polar Surface Area: 70.69 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: 1.54
• LOG S: -3.1
• Polar Surface Area: 70.69 Å^2
• Rotatable Bonds: 3