1-{2-[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-2-yl]ethyl}-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 610609
• Molecular Formular: C21H27N5O4
• Molecular Mass: 413.47018
• Monoisotopic Mass: 413.20630437
• SMILES: c1(nnn(c1)CCC1N(C(=O)c2cc3c(OCO3)cc2)CCCC1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)CCC1CCCCN1C(=O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C21H27N5O4/c1-14(2)22-20(27)17-12-25(24-23-17)10-8-16-5-3-4-9-26(16)21(28)15-6-7-18-19(11-15)30-13-29-18/h6-7,11-12,14,16H,3-5,8-10,13H2,1-2H3,(H,22,27)
• InChIKey: BFAVJVPGRKKOSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-2-yl]ethyl}-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-{2-[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-2-yl]ethyl}-N-isopropyl-1,2,3-triazole-4-carboxamide
• Synonyms: 1-{2-[1-(1,3-benzodioxol-5-ylcarbonyl)-2-piperidinyl]ethyl}-N-isopropyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.850226
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.946819
• LogD (pH = 7.4): 1.9468057
• Log P: 1.9468194
• Molar Refractivity: 121.4942 cm^3
• Polarizability: 41.756153 Å^3
• Polar Surface Area: 98.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.56
• LOG S: -4.46
• Polar Surface Area: 98.58 Å^2
• Rotatable Bonds: 5