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

• ChemBase ID: 700307
• Molecular Formular: C21H28N6O
• Molecular Mass: 380.48662
• Monoisotopic Mass: 380.23245955
• SMILES: c1(cn(c2c1cccc2)C)C(=O)N1CCC(c2n(c(nn2)CN(C)C)C)CC1
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)C(=O)c1cn(c2c1cccc2)C)C
• InChI: InChI=1S/C21H28N6O/c1-24(2)14-19-22-23-20(26(19)4)15-9-11-27(12-10-15)21(28)17-13-25(3)18-8-6-5-7-16(17)18/h5-8,13,15H,9-12,14H2,1-4H3
• InChIKey: WIMPDFKVZFJOCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl({4-methyl-5-[1-(1-methyl-1H-indole-3-carbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)amine
• IUPAC Traditional name: dimethyl({4-methyl-5-[1-(1-methylindole-3-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)amine
• Synonyms: N,N-dimethyl-1-(4-methyl-5-{1-[(1-methyl-1H-indol-3-yl)carbonyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.10686795
• LogD (pH = 7.4): 1.0944215
• Log P: 1.1457608
• Molar Refractivity: 113.0873 cm^3
• Polarizability: 42.950138 Å^3
• Polar Surface Area: 59.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.66
• LOG S: -2.54
• Polar Surface Area: 59.19 Å^2
• Rotatable Bonds: 4