2-(1-ethylpiperidin-3-yl)-7-methyl-1H-1,3-benzodiazole

• ChemBase ID: 837912
• Molecular Formular: C15H21N3
• Molecular Mass: 243.34734
• Monoisotopic Mass: 243.17354769
• SMILES: c1([nH]c2c(n1)cccc2C)C1CN(CCC1)CC
• Canonical SMILES: CCN1CCCC(C1)c1nc2c([nH]1)c(C)ccc2
• InChI: InChI=1S/C15H21N3/c1-3-18-9-5-7-12(10-18)15-16-13-8-4-6-11(2)14(13)17-15/h4,6,8,12H,3,5,7,9-10H2,1-2H3,(H,16,17)
• InChIKey: OPHACYRMKHVFBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-ethylpiperidin-3-yl)-7-methyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(1-ethylpiperidin-3-yl)-4-methyl-3H-1,3-benzodiazole
• Synonyms: 2-(1-ethylpiperidin-3-yl)-7-methyl-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.634659
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.82713294
• LogD (pH = 7.4): 1.1181711
• Log P: 2.8953314
• Molar Refractivity: 74.7713 cm^3
• Polarizability: 30.080805 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: 3.16
• LOG S: -2.67
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 2