4-[(1-{1-azabicyclo[2.2.2]octan-3-yl}piperidin-4-yl)oxy]-3-chloro-N-(2-methoxyethyl)benzamide

• ChemBase ID: 714348
• Molecular Formular: C22H32ClN3O3
• Molecular Mass: 421.96078
• Monoisotopic Mass: 421.21321958
• SMILES: N1(C2CN3CCC2CC3)CCC(Oc2c(cc(C(=O)NCCOC)cc2)Cl)CC1
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)C1CN2CCC1CC2
• InChI: InChI=1S/C22H32ClN3O3/c1-28-13-8-24-22(27)17-2-3-21(19(23)14-17)29-18-6-11-26(12-7-18)20-15-25-9-4-16(20)5-10-25/h2-3,14,16,18,20H,4-13,15H2,1H3,(H,24,27)
• InChIKey: YRSFFXZEZZIZFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1-{1-azabicyclo[2.2.2]octan-3-yl}piperidin-4-yl)oxy]-3-chloro-N-(2-methoxyethyl)benzamide
• IUPAC Traditional name: 4-[(1-{1-azabicyclo[2.2.2]octan-3-yl}piperidin-4-yl)oxy]-3-chloro-N-(2-methoxyethyl)benzamide
• Synonyms: 4-{[1-(1-azabicyclo[2.2.2]oct-3-yl)-4-piperidinyl]oxy}-3-chloro-N-(2-methoxyethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.659847
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0066543
• LogD (pH = 7.4): -0.39119872
• Log P: 1.8494152
• Molar Refractivity: 115.766 cm^3
• Polarizability: 44.92031 Å^3
• Polar Surface Area: 54.04 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: 1.94
• LOG S: -3.16
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 6