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

• ChemBase ID: 574151
• Molecular Formular: C20H26N6O
• Molecular Mass: 366.46004
• Monoisotopic Mass: 366.21680948
• SMILES: n1(c(nnc1CN(C)C)C1CN(C(=O)c2[nH]c3c(c2)cccc3)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)C(=O)c1cc2c([nH]1)cccc2)C
• InChI: InChI=1S/C20H26N6O/c1-24(2)13-18-22-23-19(25(18)3)15-8-6-10-26(12-15)20(27)17-11-14-7-4-5-9-16(14)21-17/h4-5,7,9,11,15,21H,6,8,10,12-13H2,1-3H3
• InChIKey: VUZOEVROZZLBGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.329204
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.03966008
• LogD (pH = 7.4): 0.94680184
• Log P: 0.99799335
• Molar Refractivity: 107.9141 cm^3
• Polarizability: 41.188408 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: -0.06
• LOG S: -3.13
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 4