N-({1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]piperidin-3-yl}methyl)-1H-indole-2-carboxamide

• ChemBase ID: 845191
• Molecular Formular: C20H24N6O2
• Molecular Mass: 380.44356
• Monoisotopic Mass: 380.19607404
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)NCC1CN(C(=O)CCn2ncnc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNC(=O)c1cc2c([nH]1)cccc2)CCn1cncn1
• InChI: InChI=1S/C20H24N6O2/c27-19(7-9-26-14-21-13-23-26)25-8-3-4-15(12-25)11-22-20(28)18-10-16-5-1-2-6-17(16)24-18/h1-2,5-6,10,13-15,24H,3-4,7-9,11-12H2,(H,22,28)
• InChIKey: ITTLUALQAYHXCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]piperidin-3-yl}methyl)-1H-indole-2-carboxamide
• IUPAC Traditional name: N-({1-[3-(1,2,4-triazol-1-yl)propanoyl]piperidin-3-yl}methyl)-1H-indole-2-carboxamide
• Synonyms: N-({1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-3-piperidinyl}methyl)-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.3706875
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.474868
• LogD (pH = 7.4): 0.4751041
• Log P: 0.47511122
• Molar Refractivity: 117.7144 cm^3
• Polarizability: 40.94607 Å^3
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.99
• LOG S: -4.47
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 6