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

• ChemBase ID: 398464
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: n1nc(cn1CC1CN(C(=O)c2cc3c(OCO3)cc2)CCC1)CC(C)C
• Canonical SMILES: CC(Cc1nnn(c1)CC1CCCN(C1)C(=O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C20H26N4O3/c1-14(2)8-17-12-24(22-21-17)11-15-4-3-7-23(10-15)20(25)16-5-6-18-19(9-16)27-13-26-18/h5-6,9,12,14-15H,3-4,7-8,10-11,13H2,1-2H3
• InChIKey: DBUUQKBPCFRCQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.816985
• LogD (pH = 7.4): 2.8169897
• Log P: 2.8169897
• Molar Refractivity: 112.5653 cm^3
• Polarizability: 38.78512 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