1-{4-[2-(3,4-dimethoxyphenyl)-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}-2-(1H-pyrazol-1-yl)ethan-1-one

• ChemBase ID: 531467
• Molecular Formular: C25H27N5O3
• Molecular Mass: 445.51358
• Monoisotopic Mass: 445.21138975
• SMILES: c1(nc2c(n1C1CCN(C(=O)Cn3nccc3)CC1)cccc2)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1nc2c(n1C1CCN(CC1)C(=O)Cn1cccn1)cccc2
• InChI: InChI=1S/C25H27N5O3/c1-32-22-9-8-18(16-23(22)33-2)25-27-20-6-3-4-7-21(20)30(25)19-10-14-28(15-11-19)24(31)17-29-13-5-12-26-29/h3-9,12-13,16,19H,10-11,14-15,17H2,1-2H3
• InChIKey: ALTSVUMOUNDANQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[2-(3,4-dimethoxyphenyl)-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}-2-(1H-pyrazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-{4-[2-(3,4-dimethoxyphenyl)-1,3-benzodiazol-1-yl]piperidin-1-yl}-2-(pyrazol-1-yl)ethanone
• Synonyms: 2-(3,4-dimethoxyphenyl)-1-[1-(1H-pyrazol-1-ylacetyl)-4-piperidinyl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.437548
• LogD (pH = 7.4): 2.5471332
• Log P: 2.5487432
• Molar Refractivity: 146.0178 cm^3
• Polarizability: 49.718185 Å^3
• Polar Surface Area: 74.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.92
• LOG S: -4.02
• Polar Surface Area: 74.41 Å^2
• Rotatable Bonds: 4