4-{4-[1-(2H-1,3-benzodioxol-5-ylmethyl)-1H-imidazol-2-yl]-1H-1,2,3-triazol-1-yl}piperidine

• ChemBase ID: 820605
• Molecular Formular: C18H20N6O2
• Molecular Mass: 352.3904
• Monoisotopic Mass: 352.16477391
• SMILES: c1(c2n(Cc3cc4c(OCO4)cc3)ccn2)nnn(c1)C1CCNCC1
• Canonical SMILES: N1CCC(CC1)n1nnc(c1)c1nccn1Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H20N6O2/c1-2-16-17(26-12-25-16)9-13(1)10-23-8-7-20-18(23)15-11-24(22-21-15)14-3-5-19-6-4-14/h1-2,7-9,11,14,19H,3-6,10,12H2
• InChIKey: URFQCZTXGGHGQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[1-(2H-1,3-benzodioxol-5-ylmethyl)-1H-imidazol-2-yl]-1H-1,2,3-triazol-1-yl}piperidine
• IUPAC Traditional name: 4-{4-[1-(2H-1,3-benzodioxol-5-ylmethyl)imidazol-2-yl]-1,2,3-triazol-1-yl}piperidine
• Synonyms: 4-{4-[1-(1,3-benzodioxol-5-ylmethyl)-1H-imidazol-2-yl]-1H-1,2,3-triazol-1-yl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.7571483
• LogD (pH = 7.4): -1.0817115
• Log P: 1.5275214
• Molar Refractivity: 116.4354 cm^3
• Polarizability: 37.110397 Å^3
• Polar Surface Area: 79.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.73
• LOG S: -1.39
• Polar Surface Area: 79.02 Å^2
• Rotatable Bonds: 4