N-(3-chloro-4-methoxyphenyl)-3-{1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]piperidin-3-yl}propanamide

• ChemBase ID: 714917
• Molecular Formular: C22H28ClN3O4
• Molecular Mass: 433.92842
• Monoisotopic Mass: 433.17683407
• SMILES: c1(C(=O)N2CC(CCC(=O)Nc3cc(c(cc3)OC)Cl)CCC2)cc(no1)C(C)C
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)CCC1CCCN(C1)C(=O)c1onc(c1)C(C)C
• InChI: InChI=1S/C22H28ClN3O4/c1-14(2)18-12-20(30-25-18)22(28)26-10-4-5-15(13-26)6-9-21(27)24-16-7-8-19(29-3)17(23)11-16/h7-8,11-12,14-15H,4-6,9-10,13H2,1-3H3,(H,24,27)
• InChIKey: XREHOWRBGQVBJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chloro-4-methoxyphenyl)-3-{1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-(3-chloro-4-methoxyphenyl)-3-[1-(3-isopropyl-1,2-oxazole-5-carbonyl)piperidin-3-yl]propanamide
• Synonyms: N-(3-chloro-4-methoxyphenyl)-3-{1-[(3-isopropyl-5-isoxazolyl)carbonyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.42627
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5955863
• LogD (pH = 7.4): 3.5955868
• Log P: 3.5955868
• Molar Refractivity: 117.0685 cm^3
• Polarizability: 43.866203 Å^3
• Polar Surface Area: 84.67 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: 3.24
• LOG S: -6.39
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 5