3-chloro-N-cyclopentyl-4-{[1-(1-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 840861
• Molecular Formular: C22H27ClN4O3
• Molecular Mass: 430.92778
• Monoisotopic Mass: 430.17716842
• SMILES: c1(C(=O)N2CCC(Oc3c(cc(C(=O)NC4CCCC4)cc3)Cl)CC2)n(ncc1)C
• Canonical SMILES: Clc1cc(ccc1OC1CCN(CC1)C(=O)c1ccnn1C)C(=O)NC1CCCC1
• InChI: InChI=1S/C22H27ClN4O3/c1-26-19(8-11-24-26)22(29)27-12-9-17(10-13-27)30-20-7-6-15(14-18(20)23)21(28)25-16-4-2-3-5-16/h6-8,11,14,16-17H,2-5,9-10,12-13H2,1H3,(H,25,28)
• InChIKey: WWTIVIIQWFDLFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-cyclopentyl-4-{[1-(1-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: 3-chloro-N-cyclopentyl-4-{[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]oxy}benzamide
• Synonyms: 3-chloro-N-cyclopentyl-4-({1-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinyl}oxy)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.789038
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3043582
• LogD (pH = 7.4): 2.3043733
• Log P: 2.3043735
• Molar Refractivity: 126.888 cm^3
• Polarizability: 43.74446 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.26
• LOG S: -6.54
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 5