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

• ChemBase ID: 655113
• Molecular Formular: C23H33ClN4O2
• Molecular Mass: 432.98672
• Monoisotopic Mass: 432.229204
• SMILES: C(=O)(N(Cc1nc(c[nH]1)C)C)c1cc(c(OC2CCN(CC(C)(C)C)CC2)cc1)Cl
• Canonical SMILES: Cc1c[nH]c(n1)CN(C(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)CC(C)(C)C)C
• InChI: InChI=1S/C23H33ClN4O2/c1-16-13-25-21(26-16)14-27(5)22(29)17-6-7-20(19(24)12-17)30-18-8-10-28(11-9-18)15-23(2,3)4/h6-7,12-13,18H,8-11,14-15H2,1-5H3,(H,25,26)
• InChIKey: NNFSPIKIICTYDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.999295
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7254605
• LogD (pH = 7.4): 1.3937824
• Log P: 3.1772616
• Molar Refractivity: 121.2771 cm^3
• Polarizability: 46.79573 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.38
• LOG S: -5.3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 7