N-(3-chloro-4-methoxyphenyl)-3-[1-(4-methyl-1,3-oxazole-5-carbonyl)piperidin-3-yl]propanamide

• ChemBase ID: 733806
• Molecular Formular: C20H24ClN3O4
• Molecular Mass: 405.87526
• Monoisotopic Mass: 405.14553394
• SMILES: c1(C(=O)N2CC(CCC(=O)Nc3cc(c(cc3)OC)Cl)CCC2)c(nco1)C
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)CCC1CCCN(C1)C(=O)c1ocnc1C
• InChI: InChI=1S/C20H24ClN3O4/c1-13-19(28-12-22-13)20(26)24-9-3-4-14(11-24)5-8-18(25)23-15-6-7-17(27-2)16(21)10-15/h6-7,10,12,14H,3-5,8-9,11H2,1-2H3,(H,23,25)
• InChIKey: XAYICCWVCDTFEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.42627
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9294106
• LogD (pH = 7.4): 1.9294107
• Log P: 1.9294107
• Molar Refractivity: 107.1345 cm^3
• Polarizability: 40.204765 Å^3
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.89
• LOG S: -5.23
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 5