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

• ChemBase ID: 461530
• Molecular Formular: C20H21N3O3
• Molecular Mass: 351.39904
• Monoisotopic Mass: 351.15829155
• SMILES: c12c(non1)ccc(c2)CN1CC(C(=O)c2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)C(=O)C1CCCN(C1)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C20H21N3O3/c1-25-17-6-2-4-15(11-17)20(24)16-5-3-9-23(13-16)12-14-7-8-18-19(10-14)22-26-21-18/h2,4,6-8,10-11,16H,3,5,9,12-13H2,1H3
• InChIKey: AOBVKDGJMVBXLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[3-(3-methoxybenzoyl)piperidin-1-yl]methyl}-2,1,3-benzoxadiazole
• IUPAC Traditional name: 5-{[3-(3-methoxybenzoyl)piperidin-1-yl]methyl}-2,1,3-benzoxadiazole
• Synonyms: [1-(2,1,3-benzoxadiazol-5-ylmethyl)-3-piperidinyl](3-methoxyphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.349659
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.7713617
• LogD (pH = 7.4): 2.5114753
• Log P: 3.0902512
• Molar Refractivity: 99.1857 cm^3
• Polarizability: 38.818787 Å^3
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.97
• LOG S: -1.85
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 4