1-(1-cyclopropanecarbonylpiperidin-4-yl)-2-(phenoxymethyl)-1H-1,3-benzodiazole

• ChemBase ID: 768614
• Molecular Formular: C23H25N3O2
• Molecular Mass: 375.4635
• Monoisotopic Mass: 375.19467706
• SMILES: c1(n(c2c(n1)cccc2)C1CCN(C(=O)C2CC2)CC1)COc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)n1c(COc2ccccc2)nc2c1cccc2)C1CC1
• InChI: InChI=1S/C23H25N3O2/c27-23(17-10-11-17)25-14-12-18(13-15-25)26-21-9-5-4-8-20(21)24-22(26)16-28-19-6-2-1-3-7-19/h1-9,17-18H,10-16H2
• InChIKey: RZKCUPLGAHYFAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-2-(phenoxymethyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-2-(phenoxymethyl)-1,3-benzodiazole
• Synonyms: 1-[1-(cyclopropylcarbonyl)-4-piperidinyl]-2-(phenoxymethyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.11111
• LogD (pH = 7.4): 3.1560385
• Log P: 3.156645
• Molar Refractivity: 107.3895 cm^3
• Polarizability: 43.094692 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.28
• LOG S: -4.92
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5