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

• ChemBase ID: 492232
• Molecular Formular: C21H21ClN2O3
• Molecular Mass: 384.85604
• Monoisotopic Mass: 384.12407022
• SMILES: n1c(oc2c1ccc(C(=O)N1CC(CO)CCC1)c2)Cc1cc(Cl)ccc1
• Canonical SMILES: OCC1CCCN(C1)C(=O)c1ccc2c(c1)oc(n2)Cc1cccc(c1)Cl
• InChI: InChI=1S/C21H21ClN2O3/c22-17-5-1-3-14(9-17)10-20-23-18-7-6-16(11-19(18)27-20)21(26)24-8-2-4-15(12-24)13-25/h1,3,5-7,9,11,15,25H,2,4,8,10,12-13H2
• InChIKey: BJINOPIFBNTPSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.430613
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9995215
• LogD (pH = 7.4): 2.999524
• Log P: 2.999524
• Molar Refractivity: 104.0058 cm^3
• Polarizability: 40.81793 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: 2.45
• LOG S: -5.46
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 4