1-(1,3-benzoxazol-2-yl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}piperidin-4-amine

• ChemBase ID: 691023
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: c1(nc2c(o1)cccc2)N1CCC(NCc2n[nH]c(c2)COC)CC1
• Canonical SMILES: COCc1[nH]nc(c1)CNC1CCN(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C18H23N5O2/c1-24-12-15-10-14(21-22-15)11-19-13-6-8-23(9-7-13)18-20-16-4-2-3-5-17(16)25-18/h2-5,10,13,19H,6-9,11-12H2,1H3,(H,21,22)
• InChIKey: BTCQBEPIJPNBJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-benzoxazol-2-yl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}piperidin-4-amine
• IUPAC Traditional name: 1-(1,3-benzoxazol-2-yl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}piperidin-4-amine
• Synonyms: 1-(1,3-benzoxazol-2-yl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}piperidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.7842
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0469295
• LogD (pH = 7.4): 0.660298
• Log P: 1.6618243
• Molar Refractivity: 96.0038 cm^3
• Polarizability: 37.574825 Å^3
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.73
• LOG S: -2.15
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 6