1-({1-[(4-acetamidophenyl)methyl]piperidin-3-yl}methyl)-N,N-diethyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 720611
• Molecular Formular: C22H32N6O2
• Molecular Mass: 412.52848
• Monoisotopic Mass: 412.25867429
• SMILES: c1(nnn(c1)CC1CN(Cc2ccc(NC(=O)C)cc2)CCC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)CC1CCCN(C1)Cc1ccc(cc1)NC(=O)C)CC
• InChI: InChI=1S/C22H32N6O2/c1-4-27(5-2)22(30)21-16-28(25-24-21)15-19-7-6-12-26(14-19)13-18-8-10-20(11-9-18)23-17(3)29/h8-11,16,19H,4-7,12-15H2,1-3H3,(H,23,29)
• InChIKey: HIBHFLKKJFKFSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({1-[(4-acetamidophenyl)methyl]piperidin-3-yl}methyl)-N,N-diethyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-({1-[(4-acetamidophenyl)methyl]piperidin-3-yl}methyl)-N,N-diethyl-1,2,3-triazole-4-carboxamide
• Synonyms: 1-({1-[4-(acetylamino)benzyl]-3-piperidinyl}methyl)-N,N-diethyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.35508
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1793861
• LogD (pH = 7.4): 0.4954492
• Log P: 1.9088358
• Molar Refractivity: 130.9613 cm^3
• Polarizability: 44.556396 Å^3
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.59
• LOG S: -3.83
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 6