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

• ChemBase ID: 402631
• Molecular Formular: C22H31ClN4O2
• Molecular Mass: 418.96014
• Monoisotopic Mass: 418.21355393
• SMILES: n1c([nH]cc1C)CNC(=O)c1cc(c(OC2CCN(CC(C)(C)C)CC2)cc1)Cl
• Canonical SMILES: Cc1c[nH]c(n1)CNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)CC(C)(C)C
• InChI: InChI=1S/C22H31ClN4O2/c1-15-12-24-20(26-15)13-25-21(28)16-5-6-19(18(23)11-16)29-17-7-9-27(10-8-17)14-22(2,3)4/h5-6,11-12,17H,7-10,13-14H2,1-4H3,(H,24,26)(H,25,28)
• InChIKey: OAIMDPZICOPIMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9079895
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9533473
• LogD (pH = 7.4): 1.1692033
• Log P: 2.9535854
• Molar Refractivity: 116.3804 cm^3
• Polarizability: 44.957054 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.49
• LOG S: -5.33
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 7