2-(2H-1,2,3-benzotriazol-2-yl)-N-[2-phenyl-2-(piperidin-1-yl)ethyl]acetamide

• ChemBase ID: 841388
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: n1(nc2c(n1)cccc2)CC(=O)NCC(N1CCCCC1)c1ccccc1
• Canonical SMILES: O=C(Cn1nc2c(n1)cccc2)NCC(c1ccccc1)N1CCCCC1
• InChI: InChI=1S/C21H25N5O/c27-21(16-26-23-18-11-5-6-12-19(18)24-26)22-15-20(17-9-3-1-4-10-17)25-13-7-2-8-14-25/h1,3-6,9-12,20H,2,7-8,13-16H2,(H,22,27)
• InChIKey: DIKPWTLESZNPPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,2,3-benzotriazol-2-yl)-N-[2-phenyl-2-(piperidin-1-yl)ethyl]acetamide
• IUPAC Traditional name: 2-(1,2,3-benzotriazol-2-yl)-N-[2-phenyl-2-(piperidin-1-yl)ethyl]acetamide
• Synonyms: 2-(2H-1,2,3-benzotriazol-2-yl)-N-(2-phenyl-2-piperidin-1-ylethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.375458
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.23459575
• LogD (pH = 7.4): 1.9985439
• Log P: 3.0345507
• Molar Refractivity: 116.8436 cm^3
• Polarizability: 41.956505 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.38
• LOG S: -4.74
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6