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

• ChemBase ID: 567894
• Molecular Formular: C21H31N5O3
• Molecular Mass: 401.50254
• Monoisotopic Mass: 401.24268988
• SMILES: c1(nnn(c1)C1CCN(Cc2cc(c(cc2)OC)OC)CC1)C(=O)NCC(C)C
• Canonical SMILES: COc1cc(ccc1OC)CN1CCC(CC1)n1nnc(c1)C(=O)NCC(C)C
• InChI: InChI=1S/C21H31N5O3/c1-15(2)12-22-21(27)18-14-26(24-23-18)17-7-9-25(10-8-17)13-16-5-6-19(28-3)20(11-16)29-4/h5-6,11,14-15,17H,7-10,12-13H2,1-4H3,(H,22,27)
• InChIKey: UPDGRPDBDLWHCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.722074
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.27991423
• LogD (pH = 7.4): 1.4809376
• Log P: 2.1606367
• Molar Refractivity: 123.6558 cm^3
• Polarizability: 42.880116 Å^3
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.67
• LOG S: -3.94
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 5