3-chloro-N-cyclopentyl-4-{[1-(pyridine-3-carbonyl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 865480
• Molecular Formular: C23H26ClN3O3
• Molecular Mass: 427.92384
• Monoisotopic Mass: 427.16626939
• SMILES: C(=O)(N1CCC(Oc2c(cc(C(=O)NC3CCCC3)cc2)Cl)CC1)c1cnccc1
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)OC1CCN(CC1)C(=O)c1cccnc1)NC1CCCC1
• InChI: InChI=1S/C23H26ClN3O3/c24-20-14-16(22(28)26-18-5-1-2-6-18)7-8-21(20)30-19-9-12-27(13-10-19)23(29)17-4-3-11-25-15-17/h3-4,7-8,11,14-15,18-19H,1-2,5-6,9-10,12-13H2,(H,26,28)
• InChIKey: WRMPBGYRGHHGLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-cyclopentyl-4-{[1-(pyridine-3-carbonyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: 3-chloro-N-cyclopentyl-4-{[1-(pyridine-3-carbonyl)piperidin-4-yl]oxy}benzamide
• Synonyms: 3-chloro-N-cyclopentyl-4-{[1-(3-pyridinylcarbonyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.789038
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.733894
• LogD (pH = 7.4): 2.7387772
• Log P: 2.7388399
• Molar Refractivity: 115.9502 cm^3
• Polarizability: 44.240814 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.53
• LOG S: -6.27
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 5