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

• ChemBase ID: 351230
• Molecular Formular: C24H25N5O2
• Molecular Mass: 415.4876
• Monoisotopic Mass: 415.20082507
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)N1CCC(c2nc3c(o2)cccc3)CC1
• Canonical SMILES: O=C(c1nnn(c1)CCCc1ccccc1)N1CCC(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C24H25N5O2/c30-24(21-17-29(27-26-21)14-6-9-18-7-2-1-3-8-18)28-15-12-19(13-16-28)23-25-20-10-4-5-11-22(20)31-23/h1-5,7-8,10-11,17,19H,6,9,12-16H2
• InChIKey: ZXUQSIFTJNJCMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 45.633656 Å^3
• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9011614
• LogD (pH = 7.4): 3.9011621
• Log P: 3.9011624
• Molar Refractivity: 128.6888 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 0
• Log P: 2.51
• LOG S: -6.25