N-(propan-2-yl)-1-(2-{1-[3-(pyridin-3-yl)propanoyl]piperidin-2-yl}ethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 525554
• Molecular Formular: C21H30N6O2
• Molecular Mass: 398.5019
• Monoisotopic Mass: 398.24302423
• SMILES: c1(nnn(c1)CCC1N(C(=O)CCc2cnccc2)CCCC1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)CCC1CCCCN1C(=O)CCc1cccnc1)C
• InChI: InChI=1S/C21H30N6O2/c1-16(2)23-21(29)19-15-26(25-24-19)13-10-18-7-3-4-12-27(18)20(28)9-8-17-6-5-11-22-14-17/h5-6,11,14-16,18H,3-4,7-10,12-13H2,1-2H3,(H,23,29)
• InChIKey: FSLQUGYVFJKSBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(propan-2-yl)-1-(2-{1-[3-(pyridin-3-yl)propanoyl]piperidin-2-yl}ethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-isopropyl-1-(2-{1-[3-(pyridin-3-yl)propanoyl]piperidin-2-yl}ethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: N-isopropyl-1-(2-{1-[3-(3-pyridinyl)propanoyl]-2-piperidinyl}ethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.850226
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4387354
• LogD (pH = 7.4): 1.5293117
• Log P: 1.5306475
• Molar Refractivity: 122.2228 cm^3
• Polarizability: 42.23877 Å^3
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.55
• LOG S: -5.05
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 7