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

• ChemBase ID: 383818
• Molecular Formular: C24H27N3O3
• Molecular Mass: 405.48948
• Monoisotopic Mass: 405.20524174
• SMILES: c1(n(c2c(n1)cccc2)C1CCN(C(=O)C2OCCC2)CC1)COc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)n1c(COc2ccccc2)nc2c1cccc2)C1CCCO1
• InChI: InChI=1S/C24H27N3O3/c28-24(22-11-6-16-29-22)26-14-12-18(13-15-26)27-21-10-5-4-9-20(21)25-23(27)17-30-19-7-2-1-3-8-19/h1-5,7-10,18,22H,6,11-17H2
• InChIKey: DFSSPQDFXMMYDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(oxolane-2-carbonyl)piperidin-4-yl]-2-(phenoxymethyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-[1-(oxolane-2-carbonyl)piperidin-4-yl]-2-(phenoxymethyl)-1,3-benzodiazole
• Synonyms: 2-(phenoxymethyl)-1-[1-(tetrahydro-2-furanylcarbonyl)-4-piperidinyl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.952251
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7749462
• LogD (pH = 7.4): 2.8198745
• Log P: 2.820481
• Molar Refractivity: 113.73 cm^3
• Polarizability: 45.615704 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.84
• LOG S: -4.03
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 5