5-(2H-1,3-benzodioxol-5-ylmethyl)-1-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-5-methylpiperidin-2-one

• ChemBase ID: 339573
• Molecular Formular: C20H26N4O4
• Molecular Mass: 386.44484
• Monoisotopic Mass: 386.19540533
• SMILES: c1(n(cnn1)CCOC)CN1C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C
• Canonical SMILES: COCCn1cnnc1CN1CC(C)(CCC1=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H26N4O4/c1-20(10-15-3-4-16-17(9-15)28-14-27-16)6-5-19(25)24(12-20)11-18-22-21-13-23(18)7-8-26-2/h3-4,9,13H,5-8,10-12,14H2,1-2H3
• InChIKey: DVYILYVBLAVHGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.92851985
• LogD (pH = 7.4): 0.9286322
• Log P: 0.92863363
• Molar Refractivity: 104.139 cm^3
• Polarizability: 39.714397 Å^3
• Polar Surface Area: 78.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.92
• LOG S: -3.94
• Polar Surface Area: 78.71 Å^2
• Rotatable Bonds: 7