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

• ChemBase编号: 646676
• 分子式: C24H23FN4O3S
• 平均质量: 466.5278232
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethoxyphenyl)-5-fluoro-1-[1-(1,3-thiazole-5-carbonyl)piperidin-4-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 2-(3,4-dimethoxyphenyl)-5-fluoro-1-[1-(1,3-thiazole-5-carbonyl)piperidin-4-yl]-1,3-benzodiazole
• 别名: 2-(3,4-dimethoxyphenyl)-5-fluoro-1-[1-(1,3-thiazol-5-ylcarbonyl)-4-piperidinyl]-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1215954
• LogD (pH = 7.4): 3.2327795
• Log P: 3.2344167
• 摩尔折射率: 133.4949 cm^3
• 极化性: 48.31155 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.76
• LOG S: -5.15
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 3