2-(azocan-1-yl)-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]acetamide

• ChemBase ID: 574943
• Molecular Formular: C21H33N3O
• Molecular Mass: 343.50622
• Monoisotopic Mass: 343.26236269
• SMILES: N1(C(CN(C(=O)CN2CCCCCCC2)C)Cc2c(C1)cccc2)C
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)CN1CCCCCCC1)C
• InChI: InChI=1S/C21H33N3O/c1-22-15-19-11-7-6-10-18(19)14-20(22)16-23(2)21(25)17-24-12-8-4-3-5-9-13-24/h6-7,10-11,20H,3-5,8-9,12-17H2,1-2H3
• InChIKey: UWWFYLFJQBZWJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azocan-1-yl)-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]acetamide
• IUPAC Traditional name: 2-(azocan-1-yl)-N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]acetamide
• Synonyms: 2-(1-azocanyl)-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.0155857
• LogD (pH = 7.4): 1.3613391
• Log P: 2.8908389
• Molar Refractivity: 104.6438 cm^3
• Polarizability: 40.772503 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.53
• LOG S: -4.72
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 4