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

• ChemBase ID: 721680
• Molecular Formular: C20H27ClN4O3
• Molecular Mass: 406.90638
• Monoisotopic Mass: 406.17716842
• SMILES: c1(n(ccn1)C)CN1CCC(Oc2c(cc(C(=O)NCCOC)cc2)Cl)CC1
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C20H27ClN4O3/c1-24-11-7-22-19(24)14-25-9-5-16(6-10-25)28-18-4-3-15(13-17(18)21)20(26)23-8-12-27-2/h3-4,7,11,13,16H,5-6,8-10,12,14H2,1-2H3,(H,23,26)
• InChIKey: KMPLXEBPGOFNFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6598425
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.16639216
• LogD (pH = 7.4): 1.280649
• Log P: 1.3766118
• Molar Refractivity: 109.5868 cm^3
• Polarizability: 41.99198 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.44
• LOG S: -4.29
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 7