N-({1-[2-(2H-1,2,3-benzotriazol-2-yl)acetyl]piperidin-3-yl}methyl)-2-(2-methoxyphenoxy)acetamide

• ChemBase ID: 845412
• Molecular Formular: C23H27N5O4
• Molecular Mass: 437.49158
• Monoisotopic Mass: 437.20630437
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1CC(CNC(=O)COc2c(OC)cccc2)CCC1
• Canonical SMILES: COc1ccccc1OCC(=O)NCC1CCCN(C1)C(=O)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C23H27N5O4/c1-31-20-10-4-5-11-21(20)32-16-22(29)24-13-17-7-6-12-27(14-17)23(30)15-28-25-18-8-2-3-9-19(18)26-28/h2-5,8-11,17H,6-7,12-16H2,1H3,(H,24,29)
• InChIKey: XCXQQYNFKYQEQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-(2H-1,2,3-benzotriazol-2-yl)acetyl]piperidin-3-yl}methyl)-2-(2-methoxyphenoxy)acetamide
• IUPAC Traditional name: N-({1-[2-(1,2,3-benzotriazol-2-yl)acetyl]piperidin-3-yl}methyl)-2-(2-methoxyphenoxy)acetamide
• Synonyms: N-{[1-(2H-1,2,3-benzotriazol-2-ylacetyl)-3-piperidinyl]methyl}-2-(2-methoxyphenoxy)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.826499
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.4963897
• LogD (pH = 7.4): 1.4963901
• Log P: 1.4963902
• Molar Refractivity: 129.2665 cm^3
• Polarizability: 46.667007 Å^3
• Polar Surface Area: 98.58 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.84
• LOG S: -3.49
• Polar Surface Area: 98.58 Å^2
• Rotatable Bonds: 7