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

• ChemBase ID: 469666
• Molecular Formular: C20H29N5O3
• Molecular Mass: 387.47596
• Monoisotopic Mass: 387.22703981
• SMILES: c1(nnn(c1)C1CN(Cc2c(ccc(c2)OC)O)CCC1)C(=O)NCC(C)C
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1)n1nnc(c1)C(=O)NCC(C)C)O
• InChI: InChI=1S/C20H29N5O3/c1-14(2)10-21-20(27)18-13-25(23-22-18)16-5-4-8-24(12-16)11-15-9-17(28-3)6-7-19(15)26/h6-7,9,13-14,16,26H,4-5,8,10-12H2,1-3H3,(H,21,27)
• InChIKey: NPZUQKIHPQXRIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.320672
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.37478578
• LogD (pH = 7.4): 1.3643632
• Log P: 2.075185
• Molar Refractivity: 118.9527 cm^3
• Polarizability: 40.970802 Å^3
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.06
• LOG S: -3.83
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 5