1-(2H-1,3-benzodioxole-5-carbonyl)-3-[(4-tert-butyl-1H-1,2,3-triazol-1-yl)methyl]piperidine

• ChemBase ID: 791434
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: n1nc(cn1CC1CN(C(=O)c2cc3c(OCO3)cc2)CCC1)C(C)(C)C
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)N1CCCC(C1)Cn1nnc(c1)C(C)(C)C
• InChI: InChI=1S/C20H26N4O3/c1-20(2,3)18-12-24(22-21-18)11-14-5-4-8-23(10-14)19(25)15-6-7-16-17(9-15)27-13-26-16/h6-7,9,12,14H,4-5,8,10-11,13H2,1-3H3
• InChIKey: VLUOQKSSZABVKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.1843987
• LogD (pH = 7.4): 3.1844025
• Log P: 3.1844025
• Molar Refractivity: 112.4912 cm^3
• Polarizability: 38.784332 Å^3
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.97
• LOG S: -3.58
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 4