1-{1-[5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]azetidin-3-yl}piperidine

• ChemBase ID: 744781
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: c1(C(=O)N2CC(C2)N2CCCCC2)n[nH]c(c1)COc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OCc1[nH]nc(c1)C(=O)N1CC(C1)N1CCCCC1
• InChI: InChI=1S/C20H26N4O3/c1-26-18-7-3-4-8-19(18)27-14-15-11-17(22-21-15)20(25)24-12-16(13-24)23-9-5-2-6-10-23/h3-4,7-8,11,16H,2,5-6,9-10,12-14H2,1H3,(H,21,22)
• InChIKey: ITPBQGGHVJZNGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]azetidin-3-yl}piperidine
• IUPAC Traditional name: 1-{1-[5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]azetidin-3-yl}piperidine
• Synonyms: 1-[1-({5-[(2-methoxyphenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)azetidin-3-yl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.081538
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.17741401
• LogD (pH = 7.4): 1.7583869
• Log P: 2.047657
• Molar Refractivity: 103.524 cm^3
• Polarizability: 39.421043 Å^3
• Polar Surface Area: 70.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.57
• LOG S: -2.39
• Polar Surface Area: 70.69 Å^2
• Rotatable Bonds: 6