2-{[3-(5-chloro-2-methoxybenzoyl)piperidin-1-yl]methyl}-1H-1,3-benzodiazole

• ChemBase ID: 779974
• Molecular Formular: C21H22ClN3O2
• Molecular Mass: 383.87128
• Monoisotopic Mass: 383.14005464
• SMILES: n1c([nH]c2c1cccc2)CN1CC(C(=O)c2c(ccc(c2)Cl)OC)CCC1
• Canonical SMILES: COc1ccc(cc1C(=O)C1CCCN(C1)Cc1nc2c([nH]1)cccc2)Cl
• InChI: InChI=1S/C21H22ClN3O2/c1-27-19-9-8-15(22)11-16(19)21(26)14-5-4-10-25(12-14)13-20-23-17-6-2-3-7-18(17)24-20/h2-3,6-9,11,14H,4-5,10,12-13H2,1H3,(H,23,24)
• InChIKey: QLAFFBGBXGPUBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(5-chloro-2-methoxybenzoyl)piperidin-1-yl]methyl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{[3-(5-chloro-2-methoxybenzoyl)piperidin-1-yl]methyl}-1H-1,3-benzodiazole
• Synonyms: [1-(1H-benzimidazol-2-ylmethyl)-3-piperidinyl](5-chloro-2-methoxyphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.480409
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7031648
• LogD (pH = 7.4): 3.6564708
• Log P: 3.7036977
• Molar Refractivity: 106.1512 cm^3
• Polarizability: 42.354546 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.53
• LOG S: -4.2
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4