1-(1,3-benzoxazol-2-yl)-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-4-amine

• ChemBase ID: 560077
• Molecular Formular: C18H24N6O
• Molecular Mass: 340.42276
• Monoisotopic Mass: 340.20115942
• SMILES: c1(nc2c(o1)cccc2)N1CCC(NCc2n(cnn2)CCC)CC1
• Canonical SMILES: CCCn1cnnc1CNC1CCN(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C18H24N6O/c1-2-9-24-13-20-22-17(24)12-19-14-7-10-23(11-8-14)18-21-15-5-3-4-6-16(15)25-18/h3-6,13-14,19H,2,7-12H2,1H3
• InChIKey: TZTGTQOROLDANB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-benzoxazol-2-yl)-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-4-amine
• IUPAC Traditional name: 1-(1,3-benzoxazol-2-yl)-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]piperidin-4-amine
• Synonyms: 1-(1,3-benzoxazol-2-yl)-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6391993
• LogD (pH = 7.4): 1.062838
• Log P: 1.5776417
• Molar Refractivity: 98.0613 cm^3
• Polarizability: 37.77572 Å^3
• Polar Surface Area: 72.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.32
• LOG S: -2.66
• Polar Surface Area: 72.01 Å^2
• Rotatable Bonds: 6