1-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-3-(3-chloro-1,2-oxazol-5-yl)propan-1-one

• ChemBase ID: 620486
• Molecular Formular: C18H19ClN4O2
• Molecular Mass: 358.82206
• Monoisotopic Mass: 358.11965355
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(C(=O)CCc2cc(no2)Cl)CCC1
• Canonical SMILES: Clc1noc(c1)CCC(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H19ClN4O2/c19-16-10-13(25-22-16)7-8-17(24)23-9-3-4-12(11-23)18-20-14-5-1-2-6-15(14)21-18/h1-2,5-6,10,12H,3-4,7-9,11H2,(H,20,21)
• InChIKey: FPVGYXSZMWHYNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-3-(3-chloro-1,2-oxazol-5-yl)propan-1-one
• IUPAC Traditional name: 1-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-3-(3-chloro-1,2-oxazol-5-yl)propan-1-one
• Synonyms: 2-{1-[3-(3-chloro-5-isoxazolyl)propanoyl]-3-piperidinyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 95.9152 cm^3
• Polarizability: 37.39566 Å^3
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 11.7275305
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.285186
• LogD (pH = 7.4): 2.4805188
• Log P: 2.4837658

供应商提供(Chembridge)

• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 2.24
• LOG S: -3.73