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

• ChemBase ID: 776232
• Molecular Formular: C20H24N6O2
• Molecular Mass: 380.44356
• Monoisotopic Mass: 380.19607404
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(Cc2cc3c(OCO3)cc2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)Cc1ccc2c(c1)OCO2)Cn1cncc1
• InChI: InChI=1S/C20H24N6O2/c1-24-19(12-26-8-6-21-13-26)22-23-20(24)16-3-2-7-25(11-16)10-15-4-5-17-18(9-15)28-14-27-17/h4-6,8-9,13,16H,2-3,7,10-12,14H2,1H3
• InChIKey: GQRBOKWVJQSLBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.142454
• LogD (pH = 7.4): 0.090066895
• Log P: 1.1341504
• Molar Refractivity: 106.3093 cm^3
• Polarizability: 40.033333 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 0
• Log P: 1.35
• LOG S: -2.12