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

• ChemBase ID: 409817
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: c1(c(c[nH]n1)CNCCN1C(CO)CCCC1)c1c2c(ccc1)cccc2
• Canonical SMILES: OCC1CCCCN1CCNCc1c[nH]nc1c1cccc2c1cccc2
• InChI: InChI=1S/C22H28N4O/c27-16-19-8-3-4-12-26(19)13-11-23-14-18-15-24-25-22(18)21-10-5-7-17-6-1-2-9-20(17)21/h1-2,5-7,9-10,15,19,23,27H,3-4,8,11-14,16H2,(H,24,25)
• InChIKey: JZLXVUJNPPYVFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.320382
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.1218082
• LogD (pH = 7.4): 1.1304175
• Log P: 3.0970068
• Molar Refractivity: 110.3314 cm^3
• Polarizability: 45.230343 Å^3
• Polar Surface Area: 64.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.49
• LOG S: -2.02
• Polar Surface Area: 64.18 Å^2
• Rotatable Bonds: 7