3-chloro-N-cyclopentyl-4-{[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 406142
• Molecular Formular: C22H26ClN3O4
• Molecular Mass: 431.91254
• Monoisotopic Mass: 431.16118401
• SMILES: c1(noc(c1)C)C(=O)N1CCC(Oc2c(cc(C(=O)NC3CCCC3)cc2)Cl)CC1
• Canonical SMILES: Cc1onc(c1)C(=O)N1CCC(CC1)Oc1ccc(cc1Cl)C(=O)NC1CCCC1
• InChI: InChI=1S/C22H26ClN3O4/c1-14-12-19(25-30-14)22(28)26-10-8-17(9-11-26)29-20-7-6-15(13-18(20)23)21(27)24-16-4-2-3-5-16/h6-7,12-13,16-17H,2-5,8-11H2,1H3,(H,24,27)
• InChIKey: REGHUALKPTXMFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.906469
• LogD (pH = 7.4): 2.9064693
• Log P: 2.9064693
• Molar Refractivity: 114.3268 cm^3
• Polarizability: 42.957287 Å^3
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.789038

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.4
• LOG S: -6.56
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 5