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

• ChemBase ID: 772247
• Molecular Formular: C21H31N5O2
• Molecular Mass: 385.50314
• Monoisotopic Mass: 385.24777526
• SMILES: c1(nnn(c1)C1CCN(Cc2cc(c(cc2)OC)C)CC1)C(=O)NCC(C)C
• Canonical SMILES: COc1ccc(cc1C)CN1CCC(CC1)n1nnc(c1)C(=O)NCC(C)C
• InChI: InChI=1S/C21H31N5O2/c1-15(2)12-22-21(27)19-14-26(24-23-19)18-7-9-25(10-8-18)13-17-5-6-20(28-4)16(3)11-17/h5-6,11,14-15,18H,7-10,12-13H2,1-4H3,(H,22,27)
• InChIKey: NJJJXGDBUICGSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.722206
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.022521844
• LogD (pH = 7.4): 1.7851988
• Log P: 2.8317292
• Molar Refractivity: 122.2338 cm^3
• Polarizability: 42.113213 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.43
• LOG S: -4.68
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 5