1-[4-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one

• ChemBase编号: 719254
• 分子式: C18H19FN4OS
• 平均质量: 358.4330632
• 单一同位素质量: 358.12636047
• SMILES: n1c([nH]c2c1cc(cc2)F)C1CCN(C(=O)Cc2nc(sc2)C)CC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCN(CC1)C(=O)Cc1csc(n1)C
• InChI: InChI=1S/C18H19FN4OS/c1-11-20-14(10-25-11)9-17(24)23-6-4-12(5-7-23)18-21-15-3-2-13(19)8-16(15)22-18/h2-3,8,10,12H,4-7,9H2,1H3,(H,21,22)
• InChIKey: XLIBVSRWRAHBSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one
• IUPAC传统名: 1-[4-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
• 别名: 5-fluoro-2-{1-[(2-methyl-1,3-thiazol-4-yl)acetyl]-4-piperidinyl}-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): 2.02804
• LogD (pH = 7.4): 2.2373085
• Log P: 2.2408385
• 摩尔折射率: 93.6221 cm^3
• 极化性: 36.813522 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.79
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3