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

• ChemBase ID: 481471
• Molecular Formular: C22H34N6O3
• Molecular Mass: 430.54376
• Monoisotopic Mass: 430.26923898
• SMILES: c1(nnn(c1)C1CCN(Cc2c(c(c(cc2)OC)C)OC)CC1)C(=O)NCCN(C)C
• Canonical SMILES: COc1c(ccc(c1C)OC)CN1CCC(CC1)n1nnc(c1)C(=O)NCCN(C)C
• InChI: InChI=1S/C22H34N6O3/c1-16-20(30-4)7-6-17(21(16)31-5)14-27-11-8-18(9-12-27)28-15-19(24-25-28)22(29)23-10-13-26(2)3/h6-7,15,18H,8-14H2,1-5H3,(H,23,29)
• InChIKey: YARCEDJCQIXNAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.709092
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -3.869627
• LogD (pH = 7.4): -0.36157975
• Log P: 1.4483993
• Molar Refractivity: 132.9719 cm^3
• Polarizability: 46.17132 Å^3
• Polar Surface Area: 84.75 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 1.47
• LOG S: -2.97
• Polar Surface Area: 84.75 Å^2
• Rotatable Bonds: 6