4-({1-[3-(1H-pyrazol-4-yl)propyl]piperidin-2-yl}methyl)morpholine

• ChemBase ID: 317029
• Molecular Formular: C16H28N4O
• Molecular Mass: 292.41972
• Monoisotopic Mass: 292.22631154
• SMILES: n1[nH]cc(c1)CCCN1C(CN2CCOCC2)CCCC1
• Canonical SMILES: O1CCN(CC1)CC1CCCCN1CCCc1c[nH]nc1
• InChI: InChI=1S/C16H28N4O/c1-2-6-20(7-3-4-15-12-17-18-13-15)16(5-1)14-19-8-10-21-11-9-19/h12-13,16H,1-11,14H2,(H,17,18)
• InChIKey: RXJPXKFSYLTAKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.654462
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7654282
• LogD (pH = 7.4): -0.4513226
• Log P: 1.6623337
• Molar Refractivity: 86.5499 cm^3
• Polarizability: 33.285954 Å^3
• Polar Surface Area: 44.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.02
• LOG S: -1.2
• Polar Surface Area: 44.39 Å^2
• Rotatable Bonds: 6