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

• ChemBase ID: 682041
• Molecular Formular: C18H27ClN2O5
• Molecular Mass: 386.87038
• Monoisotopic Mass: 386.16084965
• SMILES: C(=O)(c1cc(c(OC2CCN(CC(O)CO)CC2)cc1)Cl)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)CC(CO)O
• InChI: InChI=1S/C18H27ClN2O5/c1-25-9-6-20-18(24)13-2-3-17(16(19)10-13)26-15-4-7-21(8-5-15)11-14(23)12-22/h2-3,10,14-15,22-23H,4-9,11-12H2,1H3,(H,20,24)
• InChIKey: ITUCXOYWFLGKTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.912069
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.4337885
• LogD (pH = 7.4): -0.6605627
• Log P: 0.15332925
• Molar Refractivity: 100.0505 cm^3
• Polarizability: 38.793602 Å^3
• Polar Surface Area: 91.26 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.87
• LOG S: -2.81
• Polar Surface Area: 91.26 Å^2
• Rotatable Bonds: 8