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

• ChemBase ID: 763768
• Molecular Formular: C24H34ClN3O2
• Molecular Mass: 431.99866
• Monoisotopic Mass: 431.23395502
• SMILES: N1(C2CN3CCC2CC3)CCC(Oc2c(cc(C(=O)NC3CCCC3)cc2)Cl)CC1
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)OC1CCN(CC1)C1CN2CCC1CC2)NC1CCCC1
• InChI: InChI=1S/C24H34ClN3O2/c25-21-15-18(24(29)26-19-3-1-2-4-19)5-6-23(21)30-20-9-13-28(14-10-20)22-16-27-11-7-17(22)8-12-27/h5-6,15,17,19-20,22H,1-4,7-14,16H2,(H,26,29)
• InChIKey: KAEYKELXYNKSPK-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-cyclopentylbenzamide
• IUPAC Traditional name: 4-[(1-{1-azabicyclo[2.2.2]octan-3-yl}piperidin-4-yl)oxy]-3-chloro-N-cyclopentylbenzamide
• Synonyms: 4-{[1-(1-azabicyclo[2.2.2]oct-3-yl)-4-piperidinyl]oxy}-3-chloro-N-cyclopentylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.7890415
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.60495925
• LogD (pH = 7.4): 1.0105029
• Log P: 3.2510927
• Molar Refractivity: 121.1357 cm^3
• Polarizability: 47.168354 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.35
• LOG S: -4.44
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5