1-{2-[1-(2,4-dimethoxybenzoyl)piperidin-2-yl]ethyl}-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 701225
• Molecular Formular: C22H31N5O4
• Molecular Mass: 429.51264
• Monoisotopic Mass: 429.2376045
• SMILES: c1(nnn(c1)CCC1N(C(=O)c2c(cc(cc2)OC)OC)CCCC1)C(=O)NC(C)C
• Canonical SMILES: COc1cc(OC)ccc1C(=O)N1CCCCC1CCn1nnc(c1)C(=O)NC(C)C
• InChI: InChI=1S/C22H31N5O4/c1-15(2)23-21(28)19-14-26(25-24-19)12-10-16-7-5-6-11-27(16)22(29)18-9-8-17(30-3)13-20(18)31-4/h8-9,13-16H,5-7,10-12H2,1-4H3,(H,23,28)
• InChIKey: CNOLMDGISWOWFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.850226
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.0082428
• LogD (pH = 7.4): 2.0082297
• Log P: 2.0082433
• Molar Refractivity: 128.6537 cm^3
• Polarizability: 44.30787 Å^3
• Polar Surface Area: 98.58 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: 1.9
• LOG S: -4.78
• Polar Surface Area: 98.58 Å^2
• Rotatable Bonds: 5