1-[(diethylcarbamoyl)methyl]-N-methyl-N-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 382101
• Molecular Formular: C16H28N6O2
• Molecular Mass: 336.43252
• Monoisotopic Mass: 336.22737417
• SMILES: c1(nnn(c1)CC(=O)N(CC)CC)C(=O)N(CC1CNCCC1)C
• Canonical SMILES: CCN(C(=O)Cn1nnc(c1)C(=O)N(CC1CCCNC1)C)CC
• InChI: InChI=1S/C16H28N6O2/c1-4-21(5-2)15(23)12-22-11-14(18-19-22)16(24)20(3)10-13-7-6-8-17-9-13/h11,13,17H,4-10,12H2,1-3H3
• InChIKey: KHTPOKZXWMDDAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(diethylcarbamoyl)methyl]-N-methyl-N-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[(diethylcarbamoyl)methyl]-N-methyl-N-(piperidin-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: 1-[2-(diethylamino)-2-oxoethyl]-N-methyl-N-(3-piperidinylmethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.5458946
• LogD (pH = 7.4): -3.0009592
• Log P: -0.31800282
• Molar Refractivity: 103.8912 cm^3
• Polarizability: 35.091183 Å^3
• Polar Surface Area: 83.36 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: -1.5
• LOG S: -1.68
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 7