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

• ChemBase ID: 515120
• Molecular Formular: C23H33ClN4O2
• Molecular Mass: 432.98672
• Monoisotopic Mass: 432.229204
• SMILES: n1n(cc(c1)CCNC(=O)c1cc(c(OC2CCN(CC(C)(C)C)CC2)cc1)Cl)C
• Canonical SMILES: Cn1ncc(c1)CCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)CC(C)(C)C
• InChI: InChI=1S/C23H33ClN4O2/c1-23(2,3)16-28-11-8-19(9-12-28)30-21-6-5-18(13-20(21)24)22(29)25-10-7-17-14-26-27(4)15-17/h5-6,13-15,19H,7-12,16H2,1-4H3,(H,25,29)
• InChIKey: QUTASFAYXFBBCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.687077
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.30905908
• LogD (pH = 7.4): 1.8188796
• Log P: 3.5840402
• Molar Refractivity: 133.1655 cm^3
• Polarizability: 46.7854 Å^3
• Polar Surface Area: 59.39 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: 3.41
• LOG S: -5.98
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 8