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

• ChemBase ID: 859308
• Molecular Formular: C21H31N5O4
• Molecular Mass: 417.50194
• Monoisotopic Mass: 417.2376045
• SMILES: c1(nnn(c1)C1CN(Cc2cc(c(c(c2)OC)O)OC)CCC1)C(=O)NCC(C)C
• Canonical SMILES: COc1cc(CN2CCCC(C2)n2nnc(c2)C(=O)NCC(C)C)cc(c1O)OC
• InChI: InChI=1S/C21H31N5O4/c1-14(2)10-22-21(28)17-13-26(24-23-17)16-6-5-7-25(12-16)11-15-8-18(29-3)20(27)19(9-15)30-4/h8-9,13-14,16,27H,5-7,10-12H2,1-4H3,(H,22,28)
• InChIKey: UBBOURZCTJXUPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperidin-3-yl}-N-(2-methylpropyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-{1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperidin-3-yl}-N-(2-methylpropyl)-1,2,3-triazole-4-carboxamide
• Synonyms: 1-[1-(4-hydroxy-3,5-dimethoxybenzyl)-3-piperidinyl]-N-isobutyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.326856
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.38825363
• LogD (pH = 7.4): 1.9915406
• Log P: 2.1898954
• Molar Refractivity: 125.4159 cm^3
• Polarizability: 43.511284 Å^3
• Polar Surface Area: 101.74 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 1.58
• LOG S: -3.94
• Polar Surface Area: 101.74 Å^2
• Rotatable Bonds: 5