N-[2-(dimethylamino)ethyl]-1-{1-[(4-methoxy-2,5-dimethylphenyl)methyl]piperidin-4-yl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 846432
• Molecular Formular: C22H34N6O2
• Molecular Mass: 414.54436
• Monoisotopic Mass: 414.27432436
• SMILES: c1(nnn(c1)C1CCN(Cc2cc(c(cc2C)OC)C)CC1)C(=O)NCCN(C)C
• Canonical SMILES: COc1cc(C)c(cc1C)CN1CCC(CC1)n1nnc(c1)C(=O)NCCN(C)C
• InChI: InChI=1S/C22H34N6O2/c1-16-13-21(30-5)17(2)12-18(16)14-27-9-6-19(7-10-27)28-15-20(24-25-28)22(29)23-8-11-26(3)4/h12-13,15,19H,6-11,14H2,1-5H3,(H,23,29)
• InChIKey: CDLWNRWDUFAMIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-1-{1-[(4-methoxy-2,5-dimethylphenyl)methyl]piperidin-4-yl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-1-{1-[(4-methoxy-2,5-dimethylphenyl)methyl]piperidin-4-yl}-1,2,3-triazole-4-carboxamide
• Synonyms: N-[2-(dimethylamino)ethyl]-1-[1-(4-methoxy-2,5-dimethylbenzyl)-4-piperidinyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.709398
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.762258
• LogD (pH = 7.4): -0.29598767
• Log P: 2.119492
• Molar Refractivity: 131.5499 cm^3
• Polarizability: 45.4045 Å^3
• Polar Surface Area: 75.52 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: 1.83
• LOG S: -3.4
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 6