3-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]oxy}-N-[2-(2-oxopiperidin-1-yl)ethyl]benzamide

• ChemBase ID: 411497
• Molecular Formular: C25H38N4O3
• Molecular Mass: 442.59422
• Monoisotopic Mass: 442.2943911
• SMILES: N1(C2CCN(CC2)C)CCC(Oc2cc(C(=O)NCCN3C(=O)CCCC3)ccc2)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCC(CC1)Oc1cccc(c1)C(=O)NCCN1CCCCC1=O
• InChI: InChI=1S/C25H38N4O3/c1-27-14-8-21(9-15-27)28-16-10-22(11-17-28)32-23-6-4-5-20(19-23)25(31)26-12-18-29-13-3-2-7-24(29)30/h4-6,19,21-22H,2-3,7-18H2,1H3,(H,26,31)
• InChIKey: FGAWUONWNMFVAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]oxy}-N-[2-(2-oxopiperidin-1-yl)ethyl]benzamide
• IUPAC Traditional name: 3-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]oxy}-N-[2-(2-oxopiperidin-1-yl)ethyl]benzamide
• Synonyms: 3-[(1'-methyl-1,4'-bipiperidin-4-yl)oxy]-N-[2-(2-oxo-1-piperidinyl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.583899
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.119155
• LogD (pH = 7.4): -1.5572975
• Log P: 0.86061364
• Molar Refractivity: 127.1851 cm^3
• Polarizability: 49.06084 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.63
• LOG S: -2.79
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 7