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

• ChemBase ID: 497963
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: c1(n(cnn1)C(C)C)CN1CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: CC(n1cnnc1CN1CCCC(C1)(C)Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C20H28N4O2/c1-15(2)24-13-21-22-19(24)11-23-8-4-7-20(3,12-23)10-16-5-6-17-18(9-16)26-14-25-17/h5-6,9,13,15H,4,7-8,10-12,14H2,1-3H3
• InChIKey: WRKJQJSFBWDJPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.86776716
• LogD (pH = 7.4): 2.430756
• Log P: 2.7008922
• Molar Refractivity: 102.6374 cm^3
• Polarizability: 39.21551 Å^3
• Polar Surface Area: 52.41 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: 3.9
• LOG S: -4.29
• Polar Surface Area: 52.41 Å^2
• Rotatable Bonds: 5