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

• ChemBase ID: 735486
• Molecular Formular: C16H26N4O2
• Molecular Mass: 306.40324
• Monoisotopic Mass: 306.20557609
• SMILES: c1(C(=O)N2C(CCN3CCOCC3)CCCC2)[nH]nc(c1)C
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)N1CCCCC1CCN1CCOCC1
• InChI: InChI=1S/C16H26N4O2/c1-13-12-15(18-17-13)16(21)20-6-3-2-4-14(20)5-7-19-8-10-22-11-9-19/h12,14H,2-11H2,1H3,(H,17,18)
• InChIKey: YVIXKBJZQCZHHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.8446455
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2137445
• LogD (pH = 7.4): 0.21731904
• Log P: 0.39703053
• Molar Refractivity: 86.8574 cm^3
• Polarizability: 32.772633 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.5
• LOG S: -2.32
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 4