N,N-diethyl-1-[1-(1H-indol-2-ylmethyl)piperidin-3-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 353706
• Molecular Formular: C21H28N6O
• Molecular Mass: 380.48662
• Monoisotopic Mass: 380.23245955
• SMILES: c1(nnn(c1)C1CN(Cc2[nH]c3c(c2)cccc3)CCC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)C1CCCN(C1)Cc1cc2c([nH]1)cccc2)CC
• InChI: InChI=1S/C21H28N6O/c1-3-26(4-2)21(28)20-15-27(24-23-20)18-9-7-11-25(14-18)13-17-12-16-8-5-6-10-19(16)22-17/h5-6,8,10,12,15,18,22H,3-4,7,9,11,13-14H2,1-2H3
• InChIKey: XONDRKGMHCLBCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-1-[1-(1H-indol-2-ylmethyl)piperidin-3-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N,N-diethyl-1-[1-(1H-indol-2-ylmethyl)piperidin-3-yl]-1,2,3-triazole-4-carboxamide
• Synonyms: N,N-diethyl-1-[1-(1H-indol-2-ylmethyl)-3-piperidinyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.660704
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.22175118
• LogD (pH = 7.4): 1.9802611
• Log P: 2.645134
• Molar Refractivity: 122.1223 cm^3
• Polarizability: 43.030758 Å^3
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.09
• LOG S: -4.25
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 4