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

• ChemBase ID: 712351
• Molecular Formular: C21H27N5O4
• Molecular Mass: 413.47018
• Monoisotopic Mass: 413.20630437
• SMILES: c1(nnn(c1)C1CCN(C(=O)CCc2cc3c(OCO3)cc2)CC1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)C1CCN(CC1)C(=O)CCc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C21H27N5O4/c1-14(2)22-21(28)17-12-26(24-23-17)16-7-9-25(10-8-16)20(27)6-4-15-3-5-18-19(11-15)30-13-29-18/h3,5,11-12,14,16H,4,6-10,13H2,1-2H3,(H,22,28)
• InChIKey: YUYNAMDAAXDBSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.843215
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.4096217
• LogD (pH = 7.4): 1.4096082
• Log P: 1.4096221
• Molar Refractivity: 120.901 cm^3
• Polarizability: 41.964787 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: 1.46
• LOG S: -4.33
• Polar Surface Area: 98.58 Å^2
• Rotatable Bonds: 5