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

• ChemBase ID: 843618
• Molecular Formular: C19H22N6O2
• Molecular Mass: 366.41698
• Monoisotopic Mass: 366.18042397
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)NCC1CN(C(=O)Cn2ncnc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNC(=O)c1cc2c([nH]1)cccc2)Cn1cncn1
• InChI: InChI=1S/C19H22N6O2/c26-18(11-25-13-20-12-22-25)24-7-3-4-14(10-24)9-21-19(27)17-8-15-5-1-2-6-16(15)23-17/h1-2,5-6,8,12-14,23H,3-4,7,9-11H2,(H,21,27)
• InChIKey: CYCOXDWOMHQZBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.3706875
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.2378937
• LogD (pH = 7.4): 0.23809183
• Log P: 0.23809849
• Molar Refractivity: 113.015 cm^3
• Polarizability: 39.10631 Å^3
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.94
• LOG S: -4.16
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 5