5-({3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}methyl)-2,1,3-benzoxadiazole

• ChemBase ID: 389837
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: c12c(non1)ccc(c2)CN1CC(C(=O)c2cc(OC(C)C)ccc2)CCC1
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)Cc1ccc2c(c1)non2)C
• InChI: InChI=1S/C22H25N3O3/c1-15(2)27-19-7-3-5-17(12-19)22(26)18-6-4-10-25(14-18)13-16-8-9-20-21(11-16)24-28-23-20/h3,5,7-9,11-12,15,18H,4,6,10,13-14H2,1-2H3
• InChIKey: LWCABGZAOJAOMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}methyl)-2,1,3-benzoxadiazole
• IUPAC Traditional name: 5-{[3-(3-isopropoxybenzoyl)piperidin-1-yl]methyl}-2,1,3-benzoxadiazole
• Synonyms: [1-(2,1,3-benzoxadiazol-5-ylmethyl)-3-piperidinyl](3-isopropoxyphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.347063
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5466826
• LogD (pH = 7.4): 3.2863896
• Log P: 3.863634
• Molar Refractivity: 108.3531 cm^3
• Polarizability: 42.5043 Å^3
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.81
• LOG S: -3.0
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 5