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

• ChemBase编号: 412069
• 分子式: C25H25FN4O2S
• 平均质量: 464.5550032
• 单一同位素质量: 464.16822528
• SMILES: c1(nc2c(n1C1CCN(C(=O)c3nc(sc3)C)CC1)ccc(c2)F)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Cc1nc2c(n1C1CCN(CC1)C(=O)c1csc(n1)C)ccc(c2)F
• InChI: InChI=1S/C25H25FN4O2S/c1-16-27-21(15-33-16)25(31)29-11-9-19(10-12-29)30-22-8-7-18(26)14-20(22)28-24(30)13-17-5-3-4-6-23(17)32-2/h3-8,14-15,19H,9-13H2,1-2H3
• InChIKey: WKTXNOSUBUNDEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.33739
• LogD (pH = 7.4): 3.6937184
• Log P: 3.701198
• 摩尔折射率: 125.3773 cm^3
• 极化性: 48.633255 Å^3
• 极化表面积: 60.25 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: 5
• 质子供体: 0
• Log P: 3.43
• LOG S: -6.45
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4