1-(2H-1,3-benzodioxole-5-carbonyl)-4-{[4-(2-methylpropyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine

• ChemBase ID: 672191
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: n1nc(cn1CC1CCN(C(=O)c2cc3c(OCO3)cc2)CC1)CC(C)C
• Canonical SMILES: CC(Cc1nnn(c1)CC1CCN(CC1)C(=O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C20H26N4O3/c1-14(2)9-17-12-24(22-21-17)11-15-5-7-23(8-6-15)20(25)16-3-4-18-19(10-16)27-13-26-18/h3-4,10,12,14-15H,5-9,11,13H2,1-2H3
• InChIKey: XNWSBIPRBALOTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxole-5-carbonyl)-4-{[4-(2-methylpropyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine
• IUPAC Traditional name: 1-(2H-1,3-benzodioxole-5-carbonyl)-4-{[4-(2-methylpropyl)-1,2,3-triazol-1-yl]methyl}piperidine
• Synonyms: 1-(1,3-benzodioxol-5-ylcarbonyl)-4-[(4-isobutyl-1H-1,2,3-triazol-1-yl)methyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.775428
• LogD (pH = 7.4): 2.7754328
• Log P: 2.7754328
• Molar Refractivity: 112.6641 cm^3
• Polarizability: 38.707268 Å^3
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.1
• LOG S: -3.69
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 5