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

• ChemBase ID: 317201
• Molecular Formular: C22H25ClN4O2
• Molecular Mass: 412.9125
• Monoisotopic Mass: 412.16660374
• SMILES: c12c(non1)ccc(c2)CN1CCC(CCC(=O)NCc2cc(Cl)ccc2)CC1
• Canonical SMILES: O=C(NCc1cccc(c1)Cl)CCC1CCN(CC1)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C22H25ClN4O2/c23-19-3-1-2-17(12-19)14-24-22(28)7-5-16-8-10-27(11-9-16)15-18-4-6-20-21(13-18)26-29-25-20/h1-4,6,12-13,16H,5,7-11,14-15H2,(H,24,28)
• InChIKey: CRICJTXBUFYNRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.871902
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6454999
• LogD (pH = 7.4): 2.3296955
• Log P: 3.7161973
• Molar Refractivity: 114.3718 cm^3
• Polarizability: 44.84089 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.27
• LOG S: -4.28
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 7