2-(2H-1,2,3-benzotriazol-2-yl)-1-{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidin-1-yl}ethan-1-one

• ChemBase ID: 656572
• Molecular Formular: C21H23N5O3
• Molecular Mass: 393.43902
• Monoisotopic Mass: 393.18008962
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc2c(c1)OCCO2)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C21H23N5O3/c27-21(14-26-23-17-5-1-2-6-18(17)24-26)25-9-3-4-16(13-25)22-15-7-8-19-20(12-15)29-11-10-28-19/h1-2,5-8,12,16,22H,3-4,9-11,13-14H2
• InChIKey: YYSSRSLEIOPZSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,2,3-benzotriazol-2-yl)-1-{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(1,2,3-benzotriazol-2-yl)-1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]ethanone
• Synonyms: 1-(2H-1,2,3-benzotriazol-2-ylacetyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.6803346
• LogD (pH = 7.4): 1.8554102
• Log P: 1.858172
• Molar Refractivity: 119.7478 cm^3
• Polarizability: 42.180073 Å^3
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.42
• LOG S: -4.29
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 4