({5-[1-(1H-indole-2-carbonyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

• ChemBase ID: 319143
• Molecular Formular: C20H26N6O
• Molecular Mass: 366.46004
• Monoisotopic Mass: 366.21680948
• SMILES: n1(c(nnc1C1CCN(C(=O)c2[nH]c3c(c2)cccc3)CC1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)C(=O)c1cc2c([nH]1)cccc2)C
• InChI: InChI=1S/C20H26N6O/c1-24(2)13-18-22-23-19(25(18)3)14-8-10-26(11-9-14)20(27)17-12-15-6-4-5-7-16(15)21-17/h4-7,12,14,21H,8-11,13H2,1-3H3
• InChIKey: GNYFTUPNYUEKEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({5-[1-(1H-indole-2-carbonyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC Traditional name: ({5-[1-(1H-indole-2-carbonyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)dimethylamine
• Synonyms: ({5-[1-(1H-indol-2-ylcarbonyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.330122
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.19680703
• LogD (pH = 7.4): 0.7907421
• Log P: 0.84208584
• Molar Refractivity: 108.0681 cm^3
• Polarizability: 41.18849 Å^3
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.11
• LOG S: -3.09
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 4