1-(1-cyclobutanecarbonylpiperidin-4-yl)-2-[2-(2-methoxyphenyl)ethyl]-1H-1,3-benzodiazole

• ChemBase ID: 769407
• Molecular Formular: C26H31N3O2
• Molecular Mass: 417.54324
• Monoisotopic Mass: 417.24162725
• SMILES: c1(n(c2c(n1)cccc2)C1CCN(C(=O)C2CCC2)CC1)CCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CCc1nc2c(n1C1CCN(CC1)C(=O)C1CCC1)cccc2
• InChI: InChI=1S/C26H31N3O2/c1-31-24-12-5-2-7-19(24)13-14-25-27-22-10-3-4-11-23(22)29(25)21-15-17-28(18-16-21)26(30)20-8-6-9-20/h2-5,7,10-12,20-21H,6,8-9,13-18H2,1H3
• InChIKey: WGQHVMVXISOFPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-cyclobutanecarbonylpiperidin-4-yl)-2-[2-(2-methoxyphenyl)ethyl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-(1-cyclobutanecarbonylpiperidin-4-yl)-2-[2-(2-methoxyphenyl)ethyl]-1,3-benzodiazole
• Synonyms: 1-[1-(cyclobutylcarbonyl)-4-piperidinyl]-2-[2-(2-methoxyphenyl)ethyl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.63768
• LogD (pH = 7.4): 4.189418
• Log P: 4.2055473
• Molar Refractivity: 121.8145 cm^3
• Polarizability: 48.47174 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.28
• LOG S: -5.85
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5