N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-1H-1,2,4-triazole-5-carboxamide

• ChemBase ID: 642320
• Molecular Formular: C20H29FN6O
• Molecular Mass: 388.4822632
• Monoisotopic Mass: 388.2386878
• SMILES: c1(C(=O)N(CC2CN(Cc3c(F)cccc3)CCC2)CCN(C)C)ncn[nH]1
• Canonical SMILES: CN(CCN(C(=O)c1ncn[nH]1)CC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C20H29FN6O/c1-25(2)10-11-27(20(28)19-22-15-23-24-19)13-16-6-5-9-26(12-16)14-17-7-3-4-8-18(17)21/h3-4,7-8,15-16H,5-6,9-14H2,1-2H3,(H,22,23,24)
• InChIKey: QTPXRXOAYAOMCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-1H-1,2,4-triazole-5-carboxamide
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-2H-1,2,4-triazole-3-carboxamide
• Synonyms: N-[2-(dimethylamino)ethyl]-N-{[1-(2-fluorobenzyl)piperidin-3-yl]methyl}-1H-1,2,4-triazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Log P: -0.37512335
• Molar Refractivity: 110.2869 cm^3
• Polarizability: 40.946884 Å^3
• Polar Surface Area: 68.36 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 6.0497375
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.24519
• LogD (pH = 7.4): -0.83835655

供应商提供(Chembridge)

• Log P: 1.13
• LOG S: -3.0
• Polar Surface Area: 68.36 Å^2
• Rotatable Bonds: 8
• H Acceptors: 5
• H Donor: 1