3-(1H-1,2,3-benzotriazol-1-yl)-1-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]propan-1-one

• ChemBase ID: 418130
• Molecular Formular: C18H22N6O
• Molecular Mass: 338.40688
• Monoisotopic Mass: 338.18550935
• SMILES: n1nc2c(n1CCC(=O)N1CC(Cn3cncc3)CCC1)cccc2
• Canonical SMILES: O=C(N1CCCC(C1)Cn1cncc1)CCn1nnc2c1cccc2
• InChI: InChI=1S/C18H22N6O/c25-18(7-10-24-17-6-2-1-5-16(17)20-21-24)23-9-3-4-15(13-23)12-22-11-8-19-14-22/h1-2,5-6,8,11,14-15H,3-4,7,9-10,12-13H2
• InChIKey: ZXEIYMGBLLADKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,2,3-benzotriazol-1-yl)-1-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(1,2,3-benzotriazol-1-yl)-1-[3-(imidazol-1-ylmethyl)piperidin-1-yl]propan-1-one
• Synonyms: 1-{3-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-3-oxopropyl}-1H-1,2,3-benzotriazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6650163
• LogD (pH = 7.4): 1.1292317
• Log P: 1.1976098
• Molar Refractivity: 105.7654 cm^3
• Polarizability: 37.22926 Å^3
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.37
• LOG S: -2.84
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 5