3-[1-(2,1,3-benzoxadiazol-5-ylmethyl)piperidin-4-yl]-N-(2-chlorophenyl)propanamide

• ChemBase ID: 745546
• Molecular Formular: C21H23ClN4O2
• Molecular Mass: 398.88592
• Monoisotopic Mass: 398.15095368
• SMILES: c12c(non1)ccc(c2)CN1CCC(CCC(=O)Nc2c(Cl)cccc2)CC1
• Canonical SMILES: O=C(Nc1ccccc1Cl)CCC1CCN(CC1)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C21H23ClN4O2/c22-17-3-1-2-4-18(17)23-21(27)8-6-15-9-11-26(12-10-15)14-16-5-7-19-20(13-16)25-28-24-19/h1-5,7,13,15H,6,8-12,14H2,(H,23,27)
• InChIKey: PTTHXWUNZWRROD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2,1,3-benzoxadiazol-5-ylmethyl)piperidin-4-yl]-N-(2-chlorophenyl)propanamide
• IUPAC Traditional name: 3-[1-(2,1,3-benzoxadiazol-5-ylmethyl)piperidin-4-yl]-N-(2-chlorophenyl)propanamide
• Synonyms: 3-[1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-piperidinyl]-N-(2-chlorophenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.735756
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.93859583
• LogD (pH = 7.4): 2.6227899
• Log P: 4.0092926
• Molar Refractivity: 111.3176 cm^3
• Polarizability: 43.005535 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.89
• LOG S: -4.46
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 6