3-(1H-1,3-benzodiazol-1-yl)-1-[3-(4-chlorobenzoyl)piperidin-1-yl]propan-1-one

• ChemBase ID: 340523
• Molecular Formular: C22H22ClN3O2
• Molecular Mass: 395.88198
• Monoisotopic Mass: 395.14005464
• SMILES: n1cn(c2c1cccc2)CCC(=O)N1CC(C(=O)c2ccc(cc2)Cl)CCC1
• Canonical SMILES: Clc1ccc(cc1)C(=O)C1CCCN(C1)C(=O)CCn1cnc2c1cccc2
• InChI: InChI=1S/C22H22ClN3O2/c23-18-9-7-16(8-10-18)22(28)17-4-3-12-25(14-17)21(27)11-13-26-15-24-19-5-1-2-6-20(19)26/h1-2,5-10,15,17H,3-4,11-14H2
• InChIKey: WMKQVHMICLYMFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,3-benzodiazol-1-yl)-1-[3-(4-chlorobenzoyl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(1,3-benzodiazol-1-yl)-1-[3-(4-chlorobenzoyl)piperidin-1-yl]propan-1-one
• Synonyms: {1-[3-(1H-benzimidazol-1-yl)propanoyl]-3-piperidinyl}(4-chlorophenyl)methanone

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0
• Log P: 4.07
• LOG S: -4.75

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 16.351437
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.121757
• LogD (pH = 7.4): 3.4195762
• Log P: 3.4258873
• Molar Refractivity: 109.1146 cm^3
• Polarizability: 43.20727 Å^3
• Polar Surface Area: 55.2 Å^2