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

• ChemBase ID: 406900
• Molecular Formular: C22H35ClN2O3
• Molecular Mass: 410.9779
• Monoisotopic Mass: 410.23362067
• SMILES: C(=O)(c1cc(c(OC2CCN(CC(C)(C)C)CC2)cc1)Cl)NCCCOCC
• Canonical SMILES: CCOCCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)CC(C)(C)C
• InChI: InChI=1S/C22H35ClN2O3/c1-5-27-14-6-11-24-21(26)17-7-8-20(19(23)15-17)28-18-9-12-25(13-10-18)16-22(2,3)4/h7-8,15,18H,5-6,9-14,16H2,1-4H3,(H,24,26)
• InChIKey: ZLTPCDWTGBABHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6905
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2379559
• LogD (pH = 7.4): 1.7476717
• Log P: 3.512838
• Molar Refractivity: 115.552 cm^3
• Polarizability: 44.83907 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.33
• LOG S: -5.35
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 8