{3-[(3-chlorophenyl)methyl]-1-(4-methyl-1,3-oxazole-5-carbonyl)piperidin-3-yl}methanol

• ChemBase ID: 432831
• Molecular Formular: C18H21ClN2O3
• Molecular Mass: 348.82394
• Monoisotopic Mass: 348.12407022
• SMILES: c1(C(=O)N2CC(Cc3cc(Cl)ccc3)(CO)CCC2)c(nco1)C
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1ocnc1C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C18H21ClN2O3/c1-13-16(24-12-20-13)17(23)21-7-3-6-18(10-21,11-22)9-14-4-2-5-15(19)8-14/h2,4-5,8,12,22H,3,6-7,9-11H2,1H3
• InChIKey: UUMUFAQTIMSNGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(3-chlorophenyl)methyl]-1-(4-methyl-1,3-oxazole-5-carbonyl)piperidin-3-yl}methanol
• IUPAC Traditional name: {3-[(3-chlorophenyl)methyl]-1-(4-methyl-1,3-oxazole-5-carbonyl)piperidin-3-yl}methanol
• Synonyms: {3-(3-chlorobenzyl)-1-[(4-methyl-1,3-oxazol-5-yl)carbonyl]-3-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.059613
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7594867
• LogD (pH = 7.4): 1.7594869
• Log P: 1.7594869
• Molar Refractivity: 92.3954 cm^3
• Polarizability: 35.202324 Å^3
• Polar Surface Area: 66.57 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: 1.33
• LOG S: -3.83
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 4