1-methyl-2-[1-(oxolane-2-carbonyl)piperidin-4-yl]-1H-1,3-benzodiazole

• ChemBase ID: 533183
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: c1(nc2c(n1C)cccc2)C1CCN(C(=O)C2OCCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nc2c(n1C)cccc2)C1CCCO1
• InChI: InChI=1S/C18H23N3O2/c1-20-15-6-3-2-5-14(15)19-17(20)13-8-10-21(11-9-13)18(22)16-7-4-12-23-16/h2-3,5-6,13,16H,4,7-12H2,1H3
• InChIKey: VFUGOADZWJKGGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-[1-(oxolane-2-carbonyl)piperidin-4-yl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-methyl-2-[1-(oxolane-2-carbonyl)piperidin-4-yl]-1,3-benzodiazole
• Synonyms: 1-methyl-2-[1-(tetrahydrofuran-2-ylcarbonyl)piperidin-4-yl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.953098
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6033455
• LogD (pH = 7.4): 1.7609259
• Log P: 1.7633972
• Molar Refractivity: 88.0431 cm^3
• Polarizability: 35.26194 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.67
• LOG S: -2.91
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 2