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

• ChemBase ID: 844920
• Molecular Formular: C19H22N4O3
• Molecular Mass: 354.40298
• Monoisotopic Mass: 354.16919058
• SMILES: n1nc(cn1CC1CCN(C(=O)c2cc3c(OCO3)cc2)CC1)C1CC1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)N1CCC(CC1)Cn1nnc(c1)C1CC1
• InChI: InChI=1S/C19H22N4O3/c24-19(15-3-4-17-18(9-15)26-12-25-17)22-7-5-13(6-8-22)10-23-11-16(20-21-23)14-1-2-14/h3-4,9,11,13-14H,1-2,5-8,10,12H2
• InChIKey: ROLPVTMGQSZYHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.1231015
• LogD (pH = 7.4): 2.1231055
• Log P: 2.1231055
• Molar Refractivity: 106.2868 cm^3
• Polarizability: 36.154247 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: 1.08
• LOG S: -2.71
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 4