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

• ChemBase ID: 406840
• Molecular Formular: C22H31N5O4
• Molecular Mass: 429.51264
• Monoisotopic Mass: 429.2376045
• SMILES: c1(nnn(c1)C1CN(C(=O)Cc2cc(c(cc2)OC)OC)CCC1)C(=O)NCC(C)C
• Canonical SMILES: COc1cc(ccc1OC)CC(=O)N1CCCC(C1)n1nnc(c1)C(=O)NCC(C)C
• InChI: InChI=1S/C22H31N5O4/c1-15(2)12-23-22(29)18-14-27(25-24-18)17-6-5-9-26(13-17)21(28)11-16-7-8-19(30-3)20(10-16)31-4/h7-8,10,14-15,17H,5-6,9,11-13H2,1-4H3,(H,23,29)
• InChIKey: PXRIHYREBRJWLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.719773
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9548002
• LogD (pH = 7.4): 1.9547821
• Log P: 1.9548006
• Molar Refractivity: 127.8155 cm^3
• Polarizability: 44.51635 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: 1.08
• LOG S: -4.77
• Polar Surface Area: 98.58 Å^2
• Rotatable Bonds: 5