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

• ChemBase ID: 368888
• Molecular Formular: C23H27N3O2
• Molecular Mass: 377.47938
• Monoisotopic Mass: 377.21032712
• SMILES: c1(nc2c(n1CC)cccc2)CN1CC(C(=O)c2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)C(=O)C1CCCN(C1)Cc1nc2c(n1CC)cccc2
• InChI: InChI=1S/C23H27N3O2/c1-3-26-21-12-5-4-11-20(21)24-22(26)16-25-13-7-9-18(15-25)23(27)17-8-6-10-19(14-17)28-2/h4-6,8,10-12,14,18H,3,7,9,13,15-16H2,1-2H3
• InChIKey: ZJPOPLVTKZUKPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.348152
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1667802
• LogD (pH = 7.4): 3.5326703
• Log P: 3.6801372
• Molar Refractivity: 110.9917 cm^3
• Polarizability: 44.12786 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.32
• LOG S: -3.6
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 4