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

• ChemBase ID: 437580
• Molecular Formular: C24H30N2O3
• Molecular Mass: 394.5066
• Monoisotopic Mass: 394.22564283
• SMILES: C(=O)(N(CC1CCN(CC1)C)CCc1ccccc1)c1cc2c(OCCO2)cc1
• Canonical SMILES: CN1CCC(CC1)CN(C(=O)c1ccc2c(c1)OCCO2)CCc1ccccc1
• InChI: InChI=1S/C24H30N2O3/c1-25-12-9-20(10-13-25)18-26(14-11-19-5-3-2-4-6-19)24(27)21-7-8-22-23(17-21)29-16-15-28-22/h2-8,17,20H,9-16,18H2,1H3
• InChIKey: XSKGTGXNGUTXME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.108086824
• LogD (pH = 7.4): 1.7226347
• Log P: 3.2849119
• Molar Refractivity: 115.5239 cm^3
• Polarizability: 44.43371 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.54
• LOG S: -3.13
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 6