N-(2H-1,3-benzodioxol-4-ylmethyl)-N,2,2,6,6-pentamethylpiperidin-4-amine

• ChemBase ID: 472176
• Molecular Formular: C18H28N2O2
• Molecular Mass: 304.42712
• Monoisotopic Mass: 304.21507815
• SMILES: c1(c2OCOc2ccc1)CN(C1CC(NC(C1)(C)C)(C)C)C
• Canonical SMILES: CN(C1CC(C)(C)NC(C1)(C)C)Cc1cccc2c1OCO2
• InChI: InChI=1S/C18H28N2O2/c1-17(2)9-14(10-18(3,4)19-17)20(5)11-13-7-6-8-15-16(13)22-12-21-15/h6-8,14,19H,9-12H2,1-5H3
• InChIKey: NDGLPDLMCWUDHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-4-ylmethyl)-N,2,2,6,6-pentamethylpiperidin-4-amine
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-4-ylmethyl)-N,2,2,6,6-pentamethylpiperidin-4-amine
• Synonyms: N-(1,3-benzodioxol-4-ylmethyl)-N,2,2,6,6-pentamethylpiperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4160757
• LogD (pH = 7.4): -0.5802044
• Log P: 2.5759375
• Molar Refractivity: 88.638 cm^3
• Polarizability: 35.376312 Å^3
• Polar Surface Area: 33.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.23
• LOG S: -3.17
• Polar Surface Area: 33.73 Å^2
• Rotatable Bonds: 3