2-(1-{1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}piperidin-3-yl)-1,3-benzoxazole

• ChemBase ID: 646360
• Molecular Formular: C22H28N6O2
• Molecular Mass: 408.49672
• Monoisotopic Mass: 408.22737417
• SMILES: c1(nnn(c1)CCN1CCCCC1)C(=O)N1CC(c2nc3c(o2)cccc3)CCC1
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCCCC1)N1CCCC(C1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C22H28N6O2/c29-22(19-16-28(25-24-19)14-13-26-10-4-1-5-11-26)27-12-6-7-17(15-27)21-23-18-8-2-3-9-20(18)30-21/h2-3,8-9,16-17H,1,4-7,10-15H2
• InChIKey: BGGNVEFAJWGBKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}piperidin-3-yl)-1,3-benzoxazole
• IUPAC Traditional name: 2-(1-{1-[2-(piperidin-1-yl)ethyl]-1,2,3-triazole-4-carbonyl}piperidin-3-yl)-1,3-benzoxazole
• Synonyms: 2-[1-({1-[2-(1-piperidinyl)ethyl]-1H-1,2,3-triazol-4-yl}carbonyl)-3-piperidinyl]-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• Log P: 2.4683774
• Molar Refractivity: 124.7273 cm^3
• Polarizability: 44.28287 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.47446546
• LogD (pH = 7.4): 1.2600324

供应商提供(Chembridge)

• Log P: 1.52
• LOG S: -3.67
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 5
• H Acceptors: 7
• H Donor: 0