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

• ChemBase ID: 795447
• Molecular Formular: C22H33N5O3
• Molecular Mass: 415.52912
• Monoisotopic Mass: 415.25833994
• SMILES: c1(nnn(c1)CC1CN(Cc2cc(c(cc2)O)OCC)CCC1)C(=O)N(CC)CC
• Canonical SMILES: CCOc1cc(ccc1O)CN1CCCC(C1)Cn1nnc(c1)C(=O)N(CC)CC
• InChI: InChI=1S/C22H33N5O3/c1-4-26(5-2)22(29)19-16-27(24-23-19)15-18-8-7-11-25(14-18)13-17-9-10-20(28)21(12-17)30-6-3/h9-10,12,16,18,28H,4-8,11,13-15H2,1-3H3
• InChIKey: UUMVKFFOEPOAEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.93002
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.21944967
• LogD (pH = 7.4): 1.5448155
• Log P: 2.4234383
• Molar Refractivity: 129.291 cm^3
• Polarizability: 44.646976 Å^3
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.03
• LOG S: -3.79
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 5