3-(1H-1,2,3-benzotriazol-1-yl)-1-[2-(pyrrolidine-1-carbonyl)piperazin-1-yl]propan-1-one

• ChemBase ID: 712370
• Molecular Formular: C18H24N6O2
• Molecular Mass: 356.42216
• Monoisotopic Mass: 356.19607404
• SMILES: n1nc2c(n1CCC(=O)N1C(C(=O)N3CCCC3)CNCC1)cccc2
• Canonical SMILES: O=C(N1CCNCC1C(=O)N1CCCC1)CCn1nnc2c1cccc2
• InChI: InChI=1S/C18H24N6O2/c25-17(7-11-24-15-6-2-1-5-14(15)20-21-24)23-12-8-19-13-16(23)18(26)22-9-3-4-10-22/h1-2,5-6,16,19H,3-4,7-13H2
• InChIKey: YQLMVSUNQUISPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,2,3-benzotriazol-1-yl)-1-[2-(pyrrolidine-1-carbonyl)piperazin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(1,2,3-benzotriazol-1-yl)-1-[2-(pyrrolidine-1-carbonyl)piperazin-1-yl]propan-1-one
• Synonyms: 1-{3-oxo-3-[2-(1-pyrrolidinylcarbonyl)-1-piperazinyl]propyl}-1H-1,2,3-benzotriazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.85136
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5919051
• LogD (pH = 7.4): -0.18598057
• Log P: -0.019417977
• Molar Refractivity: 107.4156 cm^3
• Polarizability: 38.35795 Å^3
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.73
• LOG S: -2.42
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 4