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

• ChemBase ID: 487128
• Molecular Formular: C21H31N5O3
• Molecular Mass: 401.50254
• Monoisotopic Mass: 401.24268988
• SMILES: c1(nnn(c1)C1CN(Cc2cc(c(cc2)O)OCC)CCC1)C(=O)N(CC)CC
• Canonical SMILES: CCOc1cc(ccc1O)CN1CCCC(C1)n1nnc(c1)C(=O)N(CC)CC
• InChI: InChI=1S/C21H31N5O3/c1-4-25(5-2)21(28)18-15-26(23-22-18)17-8-7-11-24(14-17)13-16-9-10-19(27)20(12-16)29-6-3/h9-10,12,15,17,27H,4-8,11,13-14H2,1-3H3
• InChIKey: GYLBTDIYBHKEBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.918818
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.34307432
• LogD (pH = 7.4): 2.0462863
• Log P: 2.5219421
• Molar Refractivity: 124.351 cm^3
• Polarizability: 42.809364 Å^3
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.61
• LOG S: -3.78
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 4