2-(2H-1,2,3-benzotriazol-2-yl)-1-{2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 347406
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 357.21647513
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1C(CCN2CCOCC2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCN1CCOCC1)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C19H27N5O2/c25-19(15-24-20-17-6-1-2-7-18(17)21-24)23-9-4-3-5-16(23)8-10-22-11-13-26-14-12-22/h1-2,6-7,16H,3-5,8-15H2
• InChIKey: VNFUXCCIZREXPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.24090056
• LogD (pH = 7.4): 1.1950889
• Log P: 1.375213
• Molar Refractivity: 111.0676 cm^3
• Polarizability: 39.673916 Å^3
• Polar Surface Area: 63.49 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: 2.19
• LOG S: -3.68
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 5