N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(oxane-4-carbonyl)piperidin-3-yl]propanamide

• ChemBase ID: 515155
• Molecular Formular: C23H34N2O5
• Molecular Mass: 418.52646
• Monoisotopic Mass: 418.2467722
• SMILES: N1(C(=O)C2CCOCC2)CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)C(=O)C1CCOCC1
• InChI: InChI=1S/C23H34N2O5/c1-28-20-7-6-19(21(14-20)29-2)15-24-22(26)8-5-17-4-3-11-25(16-17)23(27)18-9-12-30-13-10-18/h6-7,14,17-18H,3-5,8-13,15-16H2,1-2H3,(H,24,26)
• InChIKey: FVPILLRQINKGOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(oxane-4-carbonyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(oxane-4-carbonyl)piperidin-3-yl]propanamide
• Synonyms: N-(2,4-dimethoxybenzyl)-3-[1-(tetrahydro-2H-pyran-4-ylcarbonyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.353045
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4481668
• LogD (pH = 7.4): 1.4481682
• Log P: 1.4481682
• Molar Refractivity: 114.7489 cm^3
• Polarizability: 44.657406 Å^3
• Polar Surface Area: 77.1 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: 0.4
• LOG S: -3.32
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 6