3-[1-(2,1,3-benzoxadiazol-5-ylmethyl)piperidin-3-yl]-N-cyclopropylpropanamide

• ChemBase ID: 505841
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: c12c(non1)ccc(c2)CN1CC(CCC(=O)NC2CC2)CCC1
• Canonical SMILES: O=C(NC1CC1)CCC1CCCN(C1)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C18H24N4O2/c23-18(19-15-5-6-15)8-4-13-2-1-9-22(11-13)12-14-3-7-16-17(10-14)21-24-20-16/h3,7,10,13,15H,1-2,4-6,8-9,11-12H2,(H,19,23)
• InChIKey: DRSBQHKSJGVAHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.784976
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0111701
• LogD (pH = 7.4): 0.7234652
• Log P: 1.9311978
• Molar Refractivity: 92.0886 cm^3
• Polarizability: 36.341713 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: 1.89
• LOG S: -2.54
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 6