3-chloro-N-[1-(1,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 584302
• Molecular Formular: C24H35ClN4O2
• Molecular Mass: 447.0133
• Monoisotopic Mass: 446.24485406
• SMILES: c1(c(n(nc1)C)C)C(NC(=O)c1cc(c(OC2CCN(CC(C)(C)C)CC2)cc1)Cl)C
• Canonical SMILES: Clc1cc(ccc1OC1CCN(CC1)CC(C)(C)C)C(=O)NC(c1cnn(c1C)C)C
• InChI: InChI=1S/C24H35ClN4O2/c1-16(20-14-26-28(6)17(20)2)27-23(30)18-7-8-22(21(25)13-18)31-19-9-11-29(12-10-19)15-24(3,4)5/h7-8,13-14,16,19H,9-12,15H2,1-6H3,(H,27,30)
• InChIKey: CZHLQZUWYAIJDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-[1-(1,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: 3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]benzamide
• Synonyms: 3-chloro-4-{[1-(2,2-dimethylpropyl)-4-piperidinyl]oxy}-N-[1-(1,5-dimethyl-1H-pyrazol-4-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.673516
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6365079
• LogD (pH = 7.4): 2.146591
• Log P: 3.9115152
• Molar Refractivity: 137.979 cm^3
• Polarizability: 48.544563 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.04
• LOG S: -6.25
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7