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

• ChemBase ID: 410466
• Molecular Formular: C21H22ClN3O
• Molecular Mass: 367.87188
• Monoisotopic Mass: 367.14514002
• SMILES: c1(nc2c(n1C)cccc2)CN1CC(C(=O)c2cc(Cl)ccc2)CCC1
• Canonical SMILES: Clc1cccc(c1)C(=O)C1CCCN(C1)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C21H22ClN3O/c1-24-19-10-3-2-9-18(19)23-20(24)14-25-11-5-7-16(13-25)21(26)15-6-4-8-17(22)12-15/h2-4,6,8-10,12,16H,5,7,11,13-14H2,1H3
• InChIKey: UYCWTPOZIFICSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.343151
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.647772
• LogD (pH = 7.4): 3.9589515
• Log P: 4.0850453
• Molar Refractivity: 104.5847 cm^3
• Polarizability: 41.61318 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