1-{1-[1-(4-chlorophenyl)cyclopropanecarbonyl]piperidin-4-yl}-2-(oxolan-2-yl)-1H-1,3-benzodiazole

• ChemBase ID: 696077
• Molecular Formular: C26H28ClN3O2
• Molecular Mass: 449.97242
• Monoisotopic Mass: 449.18700483
• SMILES: c1(nc2c(n1C1CCN(C(=O)C3(CC3)c3ccc(cc3)Cl)CC1)cccc2)C1OCCC1
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)C(=O)N1CCC(CC1)n1c(nc2c1cccc2)C1CCCO1
• InChI: InChI=1S/C26H28ClN3O2/c27-19-9-7-18(8-10-19)26(13-14-26)25(31)29-15-11-20(12-16-29)30-22-5-2-1-4-21(22)28-24(30)23-6-3-17-32-23/h1-2,4-5,7-10,20,23H,3,6,11-17H2
• InChIKey: BKFYGDBGLKRVIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[1-(4-chlorophenyl)cyclopropanecarbonyl]piperidin-4-yl}-2-(oxolan-2-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-{1-[1-(4-chlorophenyl)cyclopropanecarbonyl]piperidin-4-yl}-2-(oxolan-2-yl)-1,3-benzodiazole
• Synonyms: 1-(1-{[1-(4-chlorophenyl)cyclopropyl]carbonyl}-4-piperidinyl)-2-(tetrahydro-2-furanyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.3375745
• LogD (pH = 7.4): 4.3767123
• Log P: 4.377237
• Molar Refractivity: 124.5679 cm^3
• Polarizability: 49.7472 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.0
• LOG S: -6.25
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 4