2-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl}-1H-1,3-benzodiazole

• ChemBase ID: 602653
• Molecular Formular: C23H27N3O2
• Molecular Mass: 377.47938
• Monoisotopic Mass: 377.21032712
• SMILES: n1c([nH]c2c1cccc2)CN1CC(C(=O)c2cc(c(c(c2)C)OC)C)CCC1
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C23H27N3O2/c1-15-11-18(12-16(2)23(15)28-3)22(27)17-7-6-10-26(13-17)14-21-24-19-8-4-5-9-20(19)25-21/h4-5,8-9,11-12,17H,6-7,10,13-14H2,1-3H3,(H,24,25)
• InChIKey: UYJWIHWRJYYJLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl}-1H-1,3-benzodiazole
• Synonyms: [1-(1H-benzimidazol-2-ylmethyl)-3-piperidinyl](4-methoxy-3,5-dimethylphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.48043
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7799687
• LogD (pH = 7.4): 4.0222445
• Log P: 4.126496
• Molar Refractivity: 111.4288 cm^3
• Polarizability: 44.053646 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: 4.77
• LOG S: -4.45
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4