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

• ChemBase ID: 526556
• Molecular Formular: C22H33N5O4
• Molecular Mass: 431.52852
• Monoisotopic Mass: 431.25325456
• SMILES: c1(nnn(c1)C1CN(Cc2c(cc(c(c2)OC)OC)OC)CCC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)C1CCCN(C1)Cc1cc(OC)c(cc1OC)OC)CC
• InChI: InChI=1S/C22H33N5O4/c1-6-26(7-2)22(28)18-15-27(24-23-18)17-9-8-10-25(14-17)13-16-11-20(30-4)21(31-5)12-19(16)29-3/h11-12,15,17H,6-10,13-14H2,1-5H3
• InChIKey: XZYVEUHQQHTEGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-1-{1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-3-yl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N,N-diethyl-1-{1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-3-yl}-1,2,3-triazole-4-carboxamide
• Synonyms: N,N-diethyl-1-[1-(2,4,5-trimethoxybenzyl)-3-piperidinyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.39800206
• LogD (pH = 7.4): 1.9186832
• Log P: 2.153357
• Molar Refractivity: 130.5479 cm^3
• Polarizability: 45.413853 Å^3
• Polar Surface Area: 81.95 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 2.75
• LOG S: -2.47
• Polar Surface Area: 81.95 Å^2
• Rotatable Bonds: 4