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

• ChemBase ID: 608796
• Molecular Formular: C19H21N5O
• Molecular Mass: 335.40294
• Monoisotopic Mass: 335.17461032
• SMILES: n1nc2c(n1CCC(=O)N1C(c3ncccc3)CCCC1)cccc2
• Canonical SMILES: O=C(N1CCCCC1c1ccccn1)CCn1nnc2c1cccc2
• InChI: InChI=1S/C19H21N5O/c25-19(11-14-24-18-10-2-1-8-16(18)21-22-24)23-13-6-4-9-17(23)15-7-3-5-12-20-15/h1-3,5,7-8,10,12,17H,4,6,9,11,13-14H2
• InChIKey: GDLCHUPEDUDRCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,2,3-benzotriazol-1-yl)-1-[2-(pyridin-2-yl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(1,2,3-benzotriazol-1-yl)-1-[2-(pyridin-2-yl)piperidin-1-yl]propan-1-one
• Synonyms: 1-{3-oxo-3-[2-(2-pyridinyl)-1-piperidinyl]propyl}-1H-1,2,3-benzotriazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.416681
• LogD (pH = 7.4): 2.430776
• Log P: 2.4309587
• Molar Refractivity: 105.4945 cm^3
• Polarizability: 37.6773 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.15
• LOG S: -2.18
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4