2-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-4-ol

• ChemBase ID: 771706
• Molecular Formular: C18H19N3O
• Molecular Mass: 293.36296
• Monoisotopic Mass: 293.15281224
• SMILES: c1(nc2c(n1C)cccc2)CN1Cc2c(C(C1)O)cccc2
• Canonical SMILES: OC1CN(Cc2c1cccc2)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C18H19N3O/c1-20-16-9-5-4-8-15(16)19-18(20)12-21-10-13-6-2-3-7-14(13)17(22)11-21/h2-9,17,22H,10-12H2,1H3
• InChIKey: OBFIPSKTTUSZQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-4-ol
• IUPAC Traditional name: 2-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-4-ol
• Synonyms: 2-[(1-methyl-1H-benzimidazol-2-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.053602
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2580752
• LogD (pH = 7.4): 2.2854533
• Log P: 2.3431087
• Molar Refractivity: 86.8646 cm^3
• Polarizability: 34.817863 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.05
• LOG S: -1.67
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 2