3-{1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)propanamide

• ChemBase ID: 532760
• Molecular Formular: C20H32N2O5
• Molecular Mass: 380.47848
• Monoisotopic Mass: 380.23112213
• SMILES: c1(c(cc(cc1OC)CN1CCC(CCC(=O)NCCOC)CC1)OC)O
• Canonical SMILES: COCCNC(=O)CCC1CCN(CC1)Cc1cc(OC)c(c(c1)OC)O
• InChI: InChI=1S/C20H32N2O5/c1-25-11-8-21-19(23)5-4-15-6-9-22(10-7-15)14-16-12-17(26-2)20(24)18(13-16)27-3/h12-13,15,24H,4-11,14H2,1-3H3,(H,21,23)
• InChIKey: NWRKXXFAGANJCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)propanamide
• IUPAC Traditional name: 3-{1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)propanamide
• Synonyms: 3-[1-(4-hydroxy-3,5-dimethoxybenzyl)-4-piperidinyl]-N-(2-methoxyethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.417999
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.3157215
• LogD (pH = 7.4): 0.44498643
• Log P: 1.0978843
• Molar Refractivity: 104.8284 cm^3
• Polarizability: 40.78247 Å^3
• Polar Surface Area: 80.26 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.18
• LOG S: -2.26
• Polar Surface Area: 80.26 Å^2
• Rotatable Bonds: 7