N-[2-(dimethylamino)ethyl]-3-{[1-(2-hydroxyacetyl)piperidin-4-yl]oxy}-4-methoxybenzamide

• ChemBase ID: 838122
• Molecular Formular: C19H29N3O5
• Molecular Mass: 379.45066
• Monoisotopic Mass: 379.21072104
• SMILES: N1(C(=O)CO)CCC(Oc2cc(C(=O)NCCN(C)C)ccc2OC)CC1
• Canonical SMILES: OCC(=O)N1CCC(CC1)Oc1cc(ccc1OC)C(=O)NCCN(C)C
• InChI: InChI=1S/C19H29N3O5/c1-21(2)11-8-20-19(25)14-4-5-16(26-3)17(12-14)27-15-6-9-22(10-7-15)18(24)13-23/h4-5,12,15,23H,6-11,13H2,1-3H3,(H,20,25)
• InChIKey: JCPWEXOBJONORV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-3-{[1-(2-hydroxyacetyl)piperidin-4-yl]oxy}-4-methoxybenzamide
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-3-{[1-(2-hydroxyacetyl)piperidin-4-yl]oxy}-4-methoxybenzamide
• Synonyms: N-[2-(dimethylamino)ethyl]-3-[(1-glycoloylpiperidin-4-yl)oxy]-4-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.596532
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.7004623
• LogD (pH = 7.4): -1.951886
• Log P: -0.8126834
• Molar Refractivity: 102.4031 cm^3
• Polarizability: 39.287075 Å^3
• Polar Surface Area: 91.34 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.38
• LOG S: -2.95
• Polar Surface Area: 91.34 Å^2
• Rotatable Bonds: 8