(2,1,3-benzoxadiazol-4-ylmethyl)[(1-methylpiperidin-3-yl)methyl](2-phenylethyl)amine

• ChemBase ID: 410220
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: c12c(CN(CC3CN(CCC3)C)CCc3ccccc3)cccc1non2
• Canonical SMILES: CN1CCCC(C1)CN(Cc1cccc2c1non2)CCc1ccccc1
• InChI: InChI=1S/C22H28N4O/c1-25-13-6-9-19(15-25)16-26(14-12-18-7-3-2-4-8-18)17-20-10-5-11-21-22(20)24-27-23-21/h2-5,7-8,10-11,19H,6,9,12-17H2,1H3
• InChIKey: MWXSZRRBMYWMLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,1,3-benzoxadiazol-4-ylmethyl)[(1-methylpiperidin-3-yl)methyl](2-phenylethyl)amine
• IUPAC Traditional name: (2,1,3-benzoxadiazol-4-ylmethyl)[(1-methylpiperidin-3-yl)methyl](2-phenylethyl)amine
• Synonyms: (2,1,3-benzoxadiazol-4-ylmethyl)[(1-methyl-3-piperidinyl)methyl](2-phenylethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.7432169
• LogD (pH = 7.4): 0.55274546
• Log P: 3.8067632
• Molar Refractivity: 110.2154 cm^3
• Polarizability: 43.269978 Å^3
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.99
• LOG S: -1.16
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 7