2-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]benzamide

• ChemBase ID: 509829
• Molecular Formular: C20H26N4O5
• Molecular Mass: 402.44424
• Monoisotopic Mass: 402.19031995
• SMILES: C(=O)(c1c(OC2CCN(C(=O)COC)CC2)cccc1)N(Cc1nonc1C)C
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccccc1C(=O)N(Cc1nonc1C)C
• InChI: InChI=1S/C20H26N4O5/c1-14-17(22-29-21-14)12-23(2)20(26)16-6-4-5-7-18(16)28-15-8-10-24(11-9-15)19(25)13-27-3/h4-7,15H,8-13H2,1-3H3
• InChIKey: RWDNUMAFSAXWDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]benzamide
• IUPAC Traditional name: 2-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]benzamide
• Synonyms: 2-{[1-(methoxyacetyl)-4-piperidinyl]oxy}-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.83546
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.28069368
• LogD (pH = 7.4): -0.28069365
• Log P: -0.28069365
• Molar Refractivity: 106.6212 cm^3
• Polarizability: 39.997547 Å^3
• Polar Surface Area: 98.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.24
• LOG S: -0.96
• Polar Surface Area: 98.0 Å^2
• Rotatable Bonds: 6