N-(2H-1,3-benzodioxol-5-yl)-4-[4-(2-methylpropyl)-1H-1,2,3-triazol-1-yl]piperidine-1-carboxamide

• ChemBase ID: 836994
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: n1n(cc(n1)CC(C)C)C1CCN(C(=O)Nc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: CC(Cc1nnn(c1)C1CCN(CC1)C(=O)Nc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C19H25N5O3/c1-13(2)9-15-11-24(22-21-15)16-5-7-23(8-6-16)19(25)20-14-3-4-17-18(10-14)27-12-26-17/h3-4,10-11,13,16H,5-9,12H2,1-2H3,(H,20,25)
• InChIKey: ZEWUVJLHVVQGSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-4-[4-(2-methylpropyl)-1H-1,2,3-triazol-1-yl]piperidine-1-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-4-[4-(2-methylpropyl)-1,2,3-triazol-1-yl]piperidine-1-carboxamide
• Synonyms: N-1,3-benzodioxol-5-yl-4-(4-isobutyl-1H-1,2,3-triazol-1-yl)-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.485372
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3683522
• LogD (pH = 7.4): 2.3683562
• Log P: 2.3683567
• Molar Refractivity: 112.3074 cm^3
• Polarizability: 38.29994 Å^3
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.42
• LOG S: -3.12
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 4