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

• ChemBase ID: 509129
• Molecular Formular: C21H31ClN2O3
• Molecular Mass: 394.93544
• Monoisotopic Mass: 394.20232054
• SMILES: C(=O)(c1cc(c(OC2CCN(CC(C)(C)C)CC2)cc1)Cl)NC1CCOC1
• Canonical SMILES: Clc1cc(ccc1OC1CCN(CC1)CC(C)(C)C)C(=O)NC1COCC1
• InChI: InChI=1S/C21H31ClN2O3/c1-21(2,3)14-24-9-6-17(7-10-24)27-19-5-4-15(12-18(19)22)20(25)23-16-8-11-26-13-16/h4-5,12,16-17H,6-11,13-14H2,1-3H3,(H,23,25)
• InChIKey: KODGGEQGWONXBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.755933
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.23053533
• LogD (pH = 7.4): 1.2792829
• Log P: 3.0442722
• Molar Refractivity: 108.5046 cm^3
• Polarizability: 42.276455 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.62
• LOG S: -4.29
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6