N-(2,4-dimethoxyphenyl)-3-{1-[(2,2-dimethyloxan-4-yl)methyl]piperidin-4-yl}propanamide

• ChemBase ID: 778363
• Molecular Formular: C24H38N2O4
• Molecular Mass: 418.56952
• Monoisotopic Mass: 418.28315771
• SMILES: N(c1c(cc(cc1)OC)OC)C(=O)CCC1CCN(CC2CC(OCC2)(C)C)CC1
• Canonical SMILES: COc1cc(OC)ccc1NC(=O)CCC1CCN(CC1)CC1CCOC(C1)(C)C
• InChI: InChI=1S/C24H38N2O4/c1-24(2)16-19(11-14-30-24)17-26-12-9-18(10-13-26)5-8-23(27)25-21-7-6-20(28-3)15-22(21)29-4/h6-7,15,18-19H,5,8-14,16-17H2,1-4H3,(H,25,27)
• InChIKey: FVKIKTSHLXUKNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,4-dimethoxyphenyl)-3-{1-[(2,2-dimethyloxan-4-yl)methyl]piperidin-4-yl}propanamide
• IUPAC Traditional name: N-(2,4-dimethoxyphenyl)-3-{1-[(2,2-dimethyloxan-4-yl)methyl]piperidin-4-yl}propanamide
• Synonyms: N-(2,4-dimethoxyphenyl)-3-{1-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)methyl]-4-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.811088
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.35017544
• LogD (pH = 7.4): 0.25028202
• Log P: 3.1343482
• Molar Refractivity: 121.1003 cm^3
• Polarizability: 46.78706 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.0
• LOG S: -4.51
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 6