N-(5-chloro-2-methoxyphenyl)-3-{[(5-methyl-1,2-oxazol-3-yl)formamido]methyl}piperidine-1-carboxamide

• ChemBase ID: 666154
• Molecular Formular: C19H23ClN4O4
• Molecular Mass: 406.86332
• Monoisotopic Mass: 406.14078292
• SMILES: c1(noc(c1)C)C(=O)NCC1CN(C(=O)Nc2cc(ccc2OC)Cl)CCC1
• Canonical SMILES: COc1ccc(cc1NC(=O)N1CCCC(C1)CNC(=O)c1noc(c1)C)Cl
• InChI: InChI=1S/C19H23ClN4O4/c1-12-8-16(23-28-12)18(25)21-10-13-4-3-7-24(11-13)19(26)22-15-9-14(20)5-6-17(15)27-2/h5-6,8-9,13H,3-4,7,10-11H2,1-2H3,(H,21,25)(H,22,26)
• InChIKey: NKLHRUQZVNQZJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-chloro-2-methoxyphenyl)-3-{[(5-methyl-1,2-oxazol-3-yl)formamido]methyl}piperidine-1-carboxamide
• IUPAC Traditional name: N-(5-chloro-2-methoxyphenyl)-3-{[(5-methyl-1,2-oxazol-3-yl)formamido]methyl}piperidine-1-carboxamide
• Synonyms: N-(5-chloro-2-methoxyphenyl)-3-({[(5-methyl-3-isoxazolyl)carbonyl]amino}methyl)-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.628896
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1074493
• LogD (pH = 7.4): 2.1074255
• Log P: 2.1074495
• Molar Refractivity: 107.0941 cm^3
• Polarizability: 39.514038 Å^3
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.1
• LOG S: -5.6
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 4