N-methyl-N-(1-methylpiperidin-4-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

• ChemBase ID: 547479
• Molecular Formular: C16H22N2O3
• Molecular Mass: 290.35748
• Monoisotopic Mass: 290.16304257
• SMILES: C(=O)(N(C1CCN(CC1)C)C)c1cc2c(OCCO2)cc1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C16H22N2O3/c1-17-7-5-13(6-8-17)18(2)16(19)12-3-4-14-15(11-12)21-10-9-20-14/h3-4,11,13H,5-10H2,1-2H3
• InChIKey: PWDAZWMXRZCWCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-(1-methylpiperidin-4-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• IUPAC Traditional name: N-methyl-N-(1-methylpiperidin-4-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• Synonyms: N-methyl-N-(1-methyl-4-piperidinyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.0967343
• LogD (pH = 7.4): -0.35286772
• Log P: 0.8111769
• Molar Refractivity: 81.3383 cm^3
• Polarizability: 31.162724 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.83
• LOG S: -1.26
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 2