3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-[2-(pyridin-2-yl)ethyl]benzamide

• ChemBase ID: 343514
• Molecular Formular: C24H32ClN3O2
• Molecular Mass: 429.98278
• Monoisotopic Mass: 429.21830496
• SMILES: C(=O)(c1cc(c(OC2CCN(CC(C)(C)C)CC2)cc1)Cl)NCCc1ncccc1
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)OC1CCN(CC1)CC(C)(C)C)NCCc1ccccn1
• InChI: InChI=1S/C24H32ClN3O2/c1-24(2,3)17-28-14-10-20(11-15-28)30-22-8-7-18(16-21(22)25)23(29)27-13-9-19-6-4-5-12-26-19/h4-8,12,16,20H,9-11,13-15,17H2,1-3H3,(H,27,29)
• InChIKey: IEQJJUGEDJLYEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-[2-(pyridin-2-yl)ethyl]benzamide
• IUPAC Traditional name: 3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-[2-(pyridin-2-yl)ethyl]benzamide
• Synonyms: 3-chloro-4-{[1-(2,2-dimethylpropyl)-4-piperidinyl]oxy}-N-[2-(2-pyridinyl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6863165
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.64945626
• LogD (pH = 7.4): 2.2025886
• Log P: 3.968331
• Molar Refractivity: 121.5274 cm^3
• Polarizability: 47.31138 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.2
• LOG S: -5.95
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 8