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

• ChemBase编号: 426234
• 分子式: C25H22FN3O3S
• 平均质量: 463.5238832
• 单一同位素质量: 463.1365908
• SMILES: c1(nc2c(n1C1CCN(C(=O)c3sc(cc3)C)CC1)ccc(c2)F)c1cc2c(OCO2)cc1
• Canonical SMILES: Fc1ccc2c(c1)nc(n2C1CCN(CC1)C(=O)c1ccc(s1)C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H22FN3O3S/c1-15-2-7-23(33-15)25(30)28-10-8-18(9-11-28)29-20-5-4-17(26)13-19(20)27-24(29)16-3-6-21-22(12-16)32-14-31-21/h2-7,12-13,18H,8-11,14H2,1H3
• InChIKey: KUQYAFIIOFWUMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-5-fluoro-1-[1-(5-methylthiophene-2-carbonyl)piperidin-4-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-5-fluoro-1-[1-(5-methylthiophene-2-carbonyl)piperidin-4-yl]-1,3-benzodiazole
• 别名: 2-(1,3-benzodioxol-5-yl)-5-fluoro-1-{1-[(5-methyl-2-thienyl)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): 4.8298254
• LogD (pH = 7.4): 4.938901
• Log P: 4.9405026
• 摩尔折射率: 133.2891 cm^3
• 极化性: 48.3651 Å^3
• 极化表面积: 56.59 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: 5
• 质子供体: 0
• Log P: 4.22
• LOG S: -6.07
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 3