1-(1,3-benzoxazol-2-yl)-N-{1-oxaspiro[4.4]nonan-3-yl}piperidin-4-amine

• ChemBase ID: 767895
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: c1(nc2c(o1)cccc2)N1CCC(NC2CC3(OC2)CCCC3)CC1
• Canonical SMILES: c1ccc2c(c1)oc(n2)N1CCC(CC1)NC1COC2(C1)CCCC2
• InChI: InChI=1S/C20H27N3O2/c1-2-6-18-17(5-1)22-19(25-18)23-11-7-15(8-12-23)21-16-13-20(24-14-16)9-3-4-10-20/h1-2,5-6,15-16,21H,3-4,7-14H2
• InChIKey: SISWRCPUIHGTRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-benzoxazol-2-yl)-N-{1-oxaspiro[4.4]nonan-3-yl}piperidin-4-amine
• IUPAC Traditional name: 1-(1,3-benzoxazol-2-yl)-N-{1-oxaspiro[4.4]nonan-3-yl}piperidin-4-amine
• Synonyms: 1-(1,3-benzoxazol-2-yl)-N-1-oxaspiro[4.4]non-3-ylpiperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2700142
• LogD (pH = 7.4): 0.592134
• Log P: 2.9356143
• Molar Refractivity: 96.6943 cm^3
• Polarizability: 38.935093 Å^3
• Polar Surface Area: 50.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.23
• LOG S: -3.44
• Polar Surface Area: 50.53 Å^2
• Rotatable Bonds: 3