3-{1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}pentan-3-amine

• ChemBase ID: 700152
• Molecular Formular: C19H26N6O
• Molecular Mass: 354.44934
• Monoisotopic Mass: 354.21680948
• SMILES: c1(nc2c(o1)cccc2)N1CCC(n2nnc(c2)C(N)(CC)CC)CC1
• Canonical SMILES: CCC(c1nnn(c1)C1CCN(CC1)c1nc2c(o1)cccc2)(CC)N
• InChI: InChI=1S/C19H26N6O/c1-3-19(20,4-2)17-13-25(23-22-17)14-9-11-24(12-10-14)18-21-15-7-5-6-8-16(15)26-18/h5-8,13-14H,3-4,9-12,20H2,1-2H3
• InChIKey: YYHFXHMYKNLGAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}pentan-3-amine
• IUPAC Traditional name: 3-{1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-1,2,3-triazol-4-yl}pentan-3-amine
• Synonyms: (1-{1-[1-(1,3-benzoxazol-2-yl)-4-piperidinyl]-1H-1,2,3-triazol-4-yl}-1-ethylpropyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.35663807
• LogD (pH = 7.4): 1.7579114
• Log P: 3.2228413
• Molar Refractivity: 111.6128 cm^3
• Polarizability: 39.612446 Å^3
• Polar Surface Area: 86.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.19
• LOG S: -2.64
• Polar Surface Area: 86.0 Å^2
• Rotatable Bonds: 5