2-{[3-(4-chlorobenzoyl)piperidin-1-yl]methyl}-1-methyl-1H-1,3-benzodiazole

• ChemBase ID: 839551
• Molecular Formular: C21H22ClN3O
• Molecular Mass: 367.87188
• Monoisotopic Mass: 367.14514002
• SMILES: c1(nc2c(n1C)cccc2)CN1CC(C(=O)c2ccc(cc2)Cl)CCC1
• Canonical SMILES: Clc1ccc(cc1)C(=O)C1CCCN(C1)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C21H22ClN3O/c1-24-19-7-3-2-6-18(19)23-20(24)14-25-12-4-5-16(13-25)21(26)15-8-10-17(22)11-9-15/h2-3,6-11,16H,4-5,12-14H2,1H3
• InChIKey: PHIQUWJGFHYXGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(4-chlorobenzoyl)piperidin-1-yl]methyl}-1-methyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{[3-(4-chlorobenzoyl)piperidin-1-yl]methyl}-1-methyl-1,3-benzodiazole
• Synonyms: (4-chlorophenyl){1-[(1-methyl-1H-benzimidazol-2-yl)methyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.450047
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6270487
• LogD (pH = 7.4): 3.9533873
• Log P: 4.0850453
• Molar Refractivity: 104.5847 cm^3
• Polarizability: 41.615715 Å^3
• Polar Surface Area: 38.13 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: 4.36
• LOG S: -4.16
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4