1-{4-[2-(2H-1,3-benzodioxol-5-yl)-5-fluoro-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}-2-(3-methyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase ID: 383535
• Molecular Formular: C25H24FN5O3
• Molecular Mass: 461.4881632
• Monoisotopic Mass: 461.18631787
• SMILES: c1(nc2c(n1C1CCN(C(=O)Cn3nc(cc3)C)CC1)ccc(c2)F)c1cc2c(OCO2)cc1
• Canonical SMILES: Fc1ccc2c(c1)nc(n2C1CCN(CC1)C(=O)Cn1ccc(n1)C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H24FN5O3/c1-16-6-11-30(28-16)14-24(32)29-9-7-19(8-10-29)31-21-4-3-18(26)13-20(21)27-25(31)17-2-5-22-23(12-17)34-15-33-22/h2-6,11-13,19H,7-10,14-15H2,1H3
• InChIKey: JGVBPNJWRCBWKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[2-(2H-1,3-benzodioxol-5-yl)-5-fluoro-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}-2-(3-methyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-{4-[2-(2H-1,3-benzodioxol-5-yl)-5-fluoro-1,3-benzodiazol-1-yl]piperidin-1-yl}-2-(3-methylpyrazol-1-yl)ethanone
• Synonyms: 2-(1,3-benzodioxol-5-yl)-5-fluoro-1-{1-[(3-methyl-1H-pyrazol-1-yl)acetyl]-4-piperidinyl}-1H-benzimidazole

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.21
• LOG S: -4.86
• Polar Surface Area: 74.41 Å^2
• Rotatable Bonds: 4

JChem

• H Donor: 0
• LogD (pH = 5.5): 2.6498284
• LogD (pH = 7.4): 2.7597783
• Log P: 2.7613912
• Molar Refractivity: 143.6662 cm^3
• Polarizability: 48.5623 Å^3
• Polar Surface Area: 74.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 5