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

• ChemBase ID: 527020
• Molecular Formular: C25H32N4O
• Molecular Mass: 404.54778
• Monoisotopic Mass: 404.25761166
• SMILES: c1(c(c2c3c(ccc2)cccc3)n[nH]c1)CN1C(CCN2CCOCC2)CCCC1
• Canonical SMILES: O1CCN(CC1)CCC1CCCCN1Cc1c[nH]nc1c1cccc2c1cccc2
• InChI: InChI=1S/C25H32N4O/c1-2-9-23-20(6-1)7-5-10-24(23)25-21(18-26-27-25)19-29-12-4-3-8-22(29)11-13-28-14-16-30-17-15-28/h1-2,5-7,9-10,18,22H,3-4,8,11-17,19H2,(H,26,27)
• InChIKey: AGHCFJNVCHRBQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.394488
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.045138218
• LogD (pH = 7.4): 1.637243
• Log P: 4.011616
• Molar Refractivity: 123.2737 cm^3
• Polarizability: 50.10333 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: 4.65
• LOG S: -2.62
• Polar Surface Area: 44.39 Å^2
• Rotatable Bonds: 6