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

• ChemBase ID: 590226
• Molecular Formular: C21H31N5O4
• Molecular Mass: 417.50194
• Monoisotopic Mass: 417.2376045
• SMILES: c1(nnn(c1)C1CN(Cc2cc(c(c(c2)OC)OC)OC)CCC1)C(=O)NC(C)C
• Canonical SMILES: COc1cc(CN2CCCC(C2)n2nnc(c2)C(=O)NC(C)C)cc(c1OC)OC
• InChI: InChI=1S/C21H31N5O4/c1-14(2)22-21(27)17-13-26(24-23-17)16-7-6-8-25(12-16)11-15-9-18(28-3)20(30-5)19(10-15)29-4/h9-10,13-14,16H,6-8,11-12H2,1-5H3,(H,22,27)
• InChIKey: QSZYSFRNGPAFPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.841079
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.07248983
• LogD (pH = 7.4): 1.6768324
• Log P: 1.9894481
• Molar Refractivity: 125.3214 cm^3
• Polarizability: 43.581062 Å^3
• Polar Surface Area: 90.74 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 1.3
• LOG S: -3.8
• Polar Surface Area: 90.74 Å^2
• Rotatable Bonds: 4