N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-5-methyl-1,2-oxazole-3-carboxamide

• ChemBase ID: 689914
• Molecular Formular: C17H20ClN3O2
• Molecular Mass: 333.8126
• Monoisotopic Mass: 333.12440458
• SMILES: c1(noc(c1)C)C(=O)NC1CN(Cc2ccc(Cl)cc2)CCC1
• Canonical SMILES: Clc1ccc(cc1)CN1CCCC(C1)NC(=O)c1noc(c1)C
• InChI: InChI=1S/C17H20ClN3O2/c1-12-9-16(20-23-12)17(22)19-15-3-2-8-21(11-15)10-13-4-6-14(18)7-5-13/h4-7,9,15H,2-3,8,10-11H2,1H3,(H,19,22)
• InChIKey: CRIYKDKJUXDZHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-5-methyl-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-5-methyl-1,2-oxazole-3-carboxamide
• Synonyms: N-[1-(4-chlorobenzyl)-3-piperidinyl]-5-methyl-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.534843
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4255648
• LogD (pH = 7.4): 2.6980362
• Log P: 2.810246
• Molar Refractivity: 90.9005 cm^3
• Polarizability: 34.246838 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.35
• LOG S: -3.85
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 4