N-ethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)oxane-2-carboxamide

• ChemBase ID: 638771
• Molecular Formular: C23H36N2O2
• Molecular Mass: 372.54414
• Monoisotopic Mass: 372.2776784
• SMILES: C(=O)(N(CC1CCN(CCc2c(C)cccc2)CC1)CC)C1OCCCC1
• Canonical SMILES: CCN(C(=O)C1CCCCO1)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C23H36N2O2/c1-3-25(23(26)22-10-6-7-17-27-22)18-20-11-14-24(15-12-20)16-13-21-9-5-4-8-19(21)2/h4-5,8-9,20,22H,3,6-7,10-18H2,1-2H3
• InChIKey: HWKRBSSMKVHUHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)oxane-2-carboxamide
• IUPAC Traditional name: N-ethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)oxane-2-carboxamide
• Synonyms: N-ethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)tetrahydro-2H-pyran-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.356362
• LogD (pH = 7.4): 1.7952689
• Log P: 3.6760352
• Molar Refractivity: 112.0265 cm^3
• Polarizability: 43.459087 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.31
• LOG S: -4.74
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 7