N-[2-(dimethylamino)ethyl]-N-methyl-3-{[1-(4-oxopentanoyl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 549494
• Molecular Formular: C22H33N3O4
• Molecular Mass: 403.51512
• Monoisotopic Mass: 403.24710655
• SMILES: C(=O)(c1cc(OC2CCN(C(=O)CCC(=O)C)CC2)ccc1)N(CCN(C)C)C
• Canonical SMILES: CN(CCN(C(=O)c1cccc(c1)OC1CCN(CC1)C(=O)CCC(=O)C)C)C
• InChI: InChI=1S/C22H33N3O4/c1-17(26)8-9-21(27)25-12-10-19(11-13-25)29-20-7-5-6-18(16-20)22(28)24(4)15-14-23(2)3/h5-7,16,19H,8-15H2,1-4H3
• InChIKey: NLKJFKUCNKBTRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-N-methyl-3-{[1-(4-oxopentanoyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-N-methyl-3-{[1-(4-oxopentanoyl)piperidin-4-yl]oxy}benzamide
• Synonyms: N-[2-(dimethylamino)ethyl]-N-methyl-3-{[1-(4-oxopentanoyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.651041
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.3142922
• LogD (pH = 7.4): -0.5589812
• Log P: 0.5404002
• Molar Refractivity: 113.5788 cm^3
• Polarizability: 43.549973 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.67
• LOG S: -1.43
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 8