3-chloro-4-({1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperidin-4-yl}oxy)-N-(2-methoxyethyl)benzamide

• ChemBase ID: 495252
• Molecular Formular: C24H28ClFN2O3
• Molecular Mass: 446.9421232
• Monoisotopic Mass: 446.17724867
• SMILES: C(=O)(c1cc(c(OC2CCN(CC2)C/C=C/c2ccc(F)cc2)cc1)Cl)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)C/C=C/c1ccc(cc1)F
• InChI: InChI=1S/C24H28ClFN2O3/c1-30-16-12-27-24(29)19-6-9-23(22(25)17-19)31-21-10-14-28(15-11-21)13-2-3-18-4-7-20(26)8-5-18/h2-9,17,21H,10-16H2,1H3,(H,27,29)/b3-2+
• InChIKey: BQWLIMMRHHJFHW-NSCUHMNNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-({1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperidin-4-yl}oxy)-N-(2-methoxyethyl)benzamide
• IUPAC Traditional name: 3-chloro-4-({1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperidin-4-yl}oxy)-N-(2-methoxyethyl)benzamide
• Synonyms: 3-chloro-4-({1-[(2E)-3-(4-fluorophenyl)-2-propen-1-yl]-4-piperidinyl}oxy)-N-(2-methoxyethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.659843
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6437367
• LogD (pH = 7.4): 3.3813448
• Log P: 3.950857
• Molar Refractivity: 122.9433 cm^3
• Polarizability: 46.567932 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.15
• LOG S: -6.19
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 8