2-(3,4-dimethoxyphenyl)-5-fluoro-1-[1-(1,3-thiazole-5-carbonyl)piperidin-4-yl]-1H-1,3-benzodiazole

• ChemBase ID: 646676
• Molecular Formular: C24H23FN4O3S
• Molecular Mass: 466.5278232
• Monoisotopic Mass: 466.14748984
• SMILES: c1(nc2c(n1C1CCN(C(=O)c3scnc3)CC1)ccc(c2)F)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1nc2c(n1C1CCN(CC1)C(=O)c1cncs1)ccc(c2)F
• InChI: InChI=1S/C24H23FN4O3S/c1-31-20-6-3-15(11-21(20)32-2)23-27-18-12-16(25)4-5-19(18)29(23)17-7-9-28(10-8-17)24(30)22-13-26-14-33-22/h3-6,11-14,17H,7-10H2,1-2H3
• InChIKey: ZVLDHQQIUKLESA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dimethoxyphenyl)-5-fluoro-1-[1-(1,3-thiazole-5-carbonyl)piperidin-4-yl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(3,4-dimethoxyphenyl)-5-fluoro-1-[1-(1,3-thiazole-5-carbonyl)piperidin-4-yl]-1,3-benzodiazole
• Synonyms: 2-(3,4-dimethoxyphenyl)-5-fluoro-1-[1-(1,3-thiazol-5-ylcarbonyl)-4-piperidinyl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.1215954
• LogD (pH = 7.4): 3.2327795
• Log P: 3.2344167
• Molar Refractivity: 133.4949 cm^3
• Polarizability: 48.31155 Å^3
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.76
• LOG S: -5.15
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 3