6,7-dimethyl-2-(1,2,3,6-tetrahydropyridin-1-ylmethyl)-1H-1,3-benzodiazole

• ChemBase ID: 647271
• Molecular Formular: C15H19N3
• Molecular Mass: 241.33146
• Monoisotopic Mass: 241.15789762
• SMILES: n1c([nH]c2c1ccc(c2C)C)CN1CC=CCC1
• Canonical SMILES: Cc1ccc2c(c1C)[nH]c(n2)CN1CCC=CC1
• InChI: InChI=1S/C15H19N3/c1-11-6-7-13-15(12(11)2)17-14(16-13)10-18-8-4-3-5-9-18/h3-4,6-7H,5,8-10H2,1-2H3,(H,16,17)
• InChIKey: OYZHGILJOOMDCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethyl-2-(1,2,3,6-tetrahydropyridin-1-ylmethyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(3,6-dihydro-2H-pyridin-1-ylmethyl)-4,5-dimethyl-3H-1,3-benzodiazole
• Synonyms: 2-(3,6-dihydropyridin-1(2H)-ylmethyl)-6,7-dimethyl-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.074069
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4813409
• LogD (pH = 7.4): 2.805955
• Log P: 2.945262
• Molar Refractivity: 76.0252 cm^3
• Polarizability: 29.848904 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.26
• LOG S: -2.73
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 2