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

• ChemBase编号: 651925
• 分子式: C18H19FN4OS
• 平均质量: 358.4330632
• 单一同位素质量: 358.12636047
• SMILES: c1(C(=O)N2C(c3nc4c([nH]3)ccc(c4)F)CCCC2)c(nc(s1)C)C
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCCN1C(=O)c1sc(nc1C)C
• InChI: InChI=1S/C18H19FN4OS/c1-10-16(25-11(2)20-10)18(24)23-8-4-3-5-15(23)17-21-13-7-6-12(19)9-14(13)22-17/h6-7,9,15H,3-5,8H2,1-2H3,(H,21,22)
• InChIKey: AOCRNUJZACOKKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.467003
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4965723
• LogD (pH = 7.4): 2.6042168
• Log P: 2.6058273
• 摩尔折射率: 93.9083 cm^3
• 极化性: 36.53993 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: 1.85
• LOG S: -3.39
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2