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

• ChemBase ID: 734697
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: c1(nnn(c1)C1CCN(Cc2cc3c(OCO3)cc2)CC1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)C1CCN(CC1)Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C19H25N5O3/c1-13(2)20-19(25)16-11-24(22-21-16)15-5-7-23(8-6-15)10-14-3-4-17-18(9-14)27-12-26-17/h3-4,9,11,13,15H,5-8,10,12H2,1-2H3,(H,20,25)
• InChIKey: APILVRBXEVYZBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.843269
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.7728554
• LogD (pH = 7.4): 0.9823068
• Log P: 1.6282924
• Molar Refractivity: 111.9195 cm^3
• Polarizability: 38.484585 Å^3
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.55
• LOG S: -3.21
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 4