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

• ChemBase ID: 380756
• Molecular Formular: C20H31ClN2O2S
• Molecular Mass: 398.99034
• Monoisotopic Mass: 398.17947692
• SMILES: C(=O)(c1cc(c(OC2CCN(CC(C)(C)C)CC2)cc1)Cl)NCCSC
• Canonical SMILES: CSCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)CC(C)(C)C
• InChI: InChI=1S/C20H31ClN2O2S/c1-20(2,3)14-23-10-7-16(8-11-23)25-18-6-5-15(13-17(18)21)19(24)22-9-12-26-4/h5-6,13,16H,7-12,14H2,1-4H3,(H,22,24)
• InChIKey: XTBXUTOXCJGSOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.68029
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.66054165
• LogD (pH = 7.4): 2.1702695
• Log P: 3.9354148
• Molar Refractivity: 112.0204 cm^3
• Polarizability: 43.521122 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.25
• LOG S: -5.44
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7