4-(3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}benzoyl)thiomorpholine

• ChemBase ID: 661770
• Molecular Formular: C21H31ClN2O2S
• Molecular Mass: 411.00104
• Monoisotopic Mass: 410.17947692
• SMILES: C(=O)(N1CCSCC1)c1cc(c(OC2CCN(CC(C)(C)C)CC2)cc1)Cl
• Canonical SMILES: Clc1cc(ccc1OC1CCN(CC1)CC(C)(C)C)C(=O)N1CCSCC1
• InChI: InChI=1S/C21H31ClN2O2S/c1-21(2,3)15-23-8-6-17(7-9-23)26-19-5-4-16(14-18(19)22)20(25)24-10-12-27-13-11-24/h4-5,14,17H,6-13,15H2,1-3H3
• InChIKey: IJFXSZHBAXTUEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.45334023
• LogD (pH = 7.4): 1.9635252
• Log P: 3.7278805
• Molar Refractivity: 115.1513 cm^3
• Polarizability: 44.636448 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.17
• LOG S: -4.36
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5