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

• ChemBase ID: 463126
• Molecular Formular: C22H33ClN2O3
• Molecular Mass: 408.96202
• Monoisotopic Mass: 408.21797061
• SMILES: C(=O)(c1cc(c(OC2CCN(CC(C)(C)C)CC2)cc1)Cl)NC1CCOCC1
• Canonical SMILES: Clc1cc(ccc1OC1CCN(CC1)CC(C)(C)C)C(=O)NC1CCOCC1
• InChI: InChI=1S/C22H33ClN2O3/c1-22(2,3)15-25-10-6-18(7-11-25)28-20-5-4-16(14-19(20)23)21(26)24-17-8-12-27-13-9-17/h4-5,14,17-18H,6-13,15H2,1-3H3,(H,24,26)
• InChIKey: DOKIITFCVSACPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.786676
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.17060205
• LogD (pH = 7.4): 1.33918
• Log P: 3.1042318
• Molar Refractivity: 113.37 cm^3
• Polarizability: 44.11463 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: 3.23
• LOG S: -4.59
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6