N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-1H-1,2,3-benzotriazole-5-carboxamide

• ChemBase ID: 837547
• Molecular Formular: C26H33N5O2
• Molecular Mass: 447.57252
• Monoisotopic Mass: 447.26342532
• SMILES: n1nc2c([nH]1)ccc(C(=O)N(CC1OCCC1)CC1CCN(Cc3c(C)cccc3)CC1)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nn[nH]2)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C26H33N5O2/c1-19-5-2-3-6-22(19)17-30-12-10-20(11-13-30)16-31(18-23-7-4-14-33-23)26(32)21-8-9-24-25(15-21)28-29-27-24/h2-3,5-6,8-9,15,20,23H,4,7,10-14,16-18H2,1H3,(H,27,28,29)
• InChIKey: PPPMEMRTDKFSFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-1H-1,2,3-benzotriazole-5-carboxamide
• IUPAC Traditional name: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-1H-1,2,3-benzotriazole-5-carboxamide
• Synonyms: N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-1H-1,2,3-benzotriazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.165
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.46582282
• LogD (pH = 7.4): 1.9131913
• Log P: 2.5628045
• Molar Refractivity: 131.1075 cm^3
• Polarizability: 50.827435 Å^3
• Polar Surface Area: 74.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.83
• LOG S: -4.33
• Polar Surface Area: 74.35 Å^2
• Rotatable Bonds: 7