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

• ChemBase编号: 657998
• 分子式: C18H19FN4OS
• 平均质量: 358.4330632
• 单一同位素质量: 358.12636047
• SMILES: c1(C(=O)N2CCC(c3nc4c([nH]3)ccc(c4)F)CC2)c(nc(s1)C)C
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCN(CC1)C(=O)c1sc(nc1C)C
• InChI: InChI=1S/C18H19FN4OS/c1-10-16(25-11(2)20-10)18(24)23-7-5-12(6-8-23)17-21-14-4-3-13(19)9-15(14)22-17/h3-4,9,12H,5-8H2,1-2H3,(H,21,22)
• InChIKey: HWYFOTUFPHDROJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.831938
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9271016
• LogD (pH = 7.4): 2.1351182
• Log P: 2.1386323
• 摩尔折射率: 94.3183 cm^3
• 极化性: 36.54086 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.33
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2