3-chloro-N-(2-methoxyethyl)-4-({1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}oxy)benzamide

• ChemBase ID: 318416
• Molecular Formular: C22H28ClN3O3
• Molecular Mass: 417.92902
• Monoisotopic Mass: 417.18191945
• SMILES: C(=O)(c1cc(c(OC2CCN(Cc3nc(ccc3)C)CC2)cc1)Cl)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)Cc1cccc(n1)C
• InChI: InChI=1S/C22H28ClN3O3/c1-16-4-3-5-18(25-16)15-26-11-8-19(9-12-26)29-21-7-6-17(14-20(21)23)22(27)24-10-13-28-2/h3-7,14,19H,8-13,15H2,1-2H3,(H,24,27)
• InChIKey: PQSPQSHWSKUWFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-(2-methoxyethyl)-4-({1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}oxy)benzamide
• IUPAC Traditional name: 3-chloro-N-(2-methoxyethyl)-4-({1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}oxy)benzamide
• Synonyms: 3-chloro-N-(2-methoxyethyl)-4-({1-[(6-methyl-2-pyridinyl)methyl]-4-piperidinyl}oxy)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6598425
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5290759
• LogD (pH = 7.4): 1.995455
• Log P: 2.193409
• Molar Refractivity: 114.3207 cm^3
• Polarizability: 44.256744 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.59
• LOG S: -4.85
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 7