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

• ChemBase ID: 468277
• Molecular Formular: C21H31N5O2
• Molecular Mass: 385.50314
• Monoisotopic Mass: 385.24777526
• SMILES: c1(nnn(c1)C1CN(Cc2c(OCC)cccc2)CCC1)C(=O)N(CC)CC
• Canonical SMILES: CCOc1ccccc1CN1CCCC(C1)n1nnc(c1)C(=O)N(CC)CC
• InChI: InChI=1S/C21H31N5O2/c1-4-25(5-2)21(27)19-16-26(23-22-19)18-11-9-13-24(15-18)14-17-10-7-8-12-20(17)28-6-3/h7-8,10,12,16,18H,4-6,9,11,13-15H2,1-3H3
• InChIKey: KADHQBFSMASLBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.542974
• LogD (pH = 7.4): 2.2750647
• Log P: 2.8255076
• Molar Refractivity: 122.3701 cm^3
• Polarizability: 42.1887 Å^3
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.35
• LOG S: -2.96
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 4