2-(2H-1,2,3-benzotriazol-2-yl)-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethan-1-one

• ChemBase ID: 353698
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1CCC(CC1)OCc1cnccc1
• Canonical SMILES: O=C(N1CCC(CC1)OCc1cccnc1)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C19H21N5O2/c25-19(13-24-21-17-5-1-2-6-18(17)22-24)23-10-7-16(8-11-23)26-14-15-4-3-9-20-12-15/h1-6,9,12,16H,7-8,10-11,13-14H2
• InChIKey: XUWKLIIEAZTIBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,2,3-benzotriazol-2-yl)-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(1,2,3-benzotriazol-2-yl)-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethanone
• Synonyms: 2-{2-oxo-2-[4-(3-pyridinylmethoxy)-1-piperidinyl]ethyl}-2H-1,2,3-benzotriazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0128133
• LogD (pH = 7.4): 1.0721374
• Log P: 1.0729628
• Molar Refractivity: 108.2276 cm^3
• Polarizability: 38.35857 Å^3
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.23
• LOG S: -2.37
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 5