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

• ChemBase ID: 322142
• Molecular Formular: C20H20ClN3O
• Molecular Mass: 353.8453
• Monoisotopic Mass: 353.12948996
• SMILES: n1c([nH]c2c1cccc2)CN1CC(C(=O)c2cc(Cl)ccc2)CCC1
• Canonical SMILES: Clc1cccc(c1)C(=O)C1CCCN(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H20ClN3O/c21-16-7-3-5-14(11-16)20(25)15-6-4-10-24(12-15)13-19-22-17-8-1-2-9-18(17)23-19/h1-3,5,7-9,11,15H,4,6,10,12-13H2,(H,22,23)
• InChIKey: OUHWKJFJBKALSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.480424
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.610845
• LogD (pH = 7.4): 3.7769067
• Log P: 3.8613691
• Molar Refractivity: 99.688 cm^3
• Polarizability: 39.85075 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.34
• LOG S: -4.24
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4