(2,1,3-benzoxadiazol-4-ylmethyl)[(1-ethylpyrrolidin-2-yl)methyl]{[1-(2-methoxyethyl)piperidin-4-yl]methyl}amine

• ChemBase ID: 850586
• Molecular Formular: C23H37N5O2
• Molecular Mass: 415.57218
• Monoisotopic Mass: 415.29472545
• SMILES: c12c(CN(CC3N(CCC3)CC)CC3CCN(CC3)CCOC)cccc1non2
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1cccc2c1non2)CC1CCCN1CC
• InChI: InChI=1S/C23H37N5O2/c1-3-28-11-5-7-21(28)18-27(16-19-9-12-26(13-10-19)14-15-29-2)17-20-6-4-8-22-23(20)25-30-24-22/h4,6,8,19,21H,3,5,7,9-18H2,1-2H3
• InChIKey: SWRVZGIGLRRMBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,1,3-benzoxadiazol-4-ylmethyl)[(1-ethylpyrrolidin-2-yl)methyl]{[1-(2-methoxyethyl)piperidin-4-yl]methyl}amine
• IUPAC Traditional name: (2,1,3-benzoxadiazol-4-ylmethyl)[(1-ethylpyrrolidin-2-yl)methyl]{[1-(2-methoxyethyl)piperidin-4-yl]methyl}amine
• Synonyms: (2,1,3-benzoxadiazol-4-ylmethyl)[(1-ethyl-2-pyrrolidinyl)methyl]{[1-(2-methoxyethyl)-4-piperidinyl]methyl}amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -4.917795
• LogD (pH = 7.4): -1.9352334
• Log P: 2.5461137
• Molar Refractivity: 121.969 cm^3
• Polarizability: 48.099003 Å^3
• Polar Surface Area: 57.87 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.79
• LOG S: 1.23
• Polar Surface Area: 57.87 Å^2
• Rotatable Bonds: 8