(1-{2-[(3-chlorophenyl)methyl]-1,3-benzoxazole-6-carbonyl}piperidin-2-yl)methanol

• ChemBase ID: 637186
• Molecular Formular: C21H21ClN2O3
• Molecular Mass: 384.85604
• Monoisotopic Mass: 384.12407022
• SMILES: C(=O)(N1C(CO)CCCC1)c1cc2oc(nc2cc1)Cc1cc(Cl)ccc1
• Canonical SMILES: OCC1CCCCN1C(=O)c1ccc2c(c1)oc(n2)Cc1cccc(c1)Cl
• InChI: InChI=1S/C21H21ClN2O3/c22-16-5-3-4-14(10-16)11-20-23-18-8-7-15(12-19(18)27-20)21(26)24-9-2-1-6-17(24)13-25/h3-5,7-8,10,12,17,25H,1-2,6,9,11,13H2
• InChIKey: IJZORGHTUIQXNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{2-[(3-chlorophenyl)methyl]-1,3-benzoxazole-6-carbonyl}piperidin-2-yl)methanol
• IUPAC Traditional name: (1-{2-[(3-chlorophenyl)methyl]-1,3-benzoxazole-6-carbonyl}piperidin-2-yl)methanol
• Synonyms: (1-{[2-(3-chlorobenzyl)-1,3-benzoxazol-6-yl]carbonyl}-2-piperidinyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.093942
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3993359
• LogD (pH = 7.4): 3.3993382
• Log P: 3.3993382
• Molar Refractivity: 103.6668 cm^3
• Polarizability: 40.8179 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: 3.48
• LOG S: -5.1
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 4