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

• ChemBase ID: 537076
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1CC(OCc2ncccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)OCc1ccccn1)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C19H21N5O2/c25-19(13-24-21-17-8-1-2-9-18(17)22-24)23-11-5-7-16(12-23)26-14-15-6-3-4-10-20-15/h1-4,6,8-10,16H,5,7,11-14H2
• InChIKey: GQZRDJPAHJRDSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6036978
• LogD (pH = 7.4): 1.6117342
• Log P: 1.6118376
• Molar Refractivity: 107.4846 cm^3
• Polarizability: 38.3597 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: 2.16
• LOG S: -2.31
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 5