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

• ChemBase编号: 600509
• 分子式: C26H27FN4O
• 平均质量: 430.5171832
• 单一同位素质量: 430.21688972
• SMILES: c1(nc2c(n1C1CCN(C(=O)Cc3c[nH]c4c3cccc4)CC1)ccc(c2)F)C1CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc(n2C1CCN(CC1)C(=O)Cc1c[nH]c2c1cccc2)C1CCC1
• InChI: InChI=1S/C26H27FN4O/c27-19-8-9-24-23(15-19)29-26(17-4-3-5-17)31(24)20-10-12-30(13-11-20)25(32)14-18-16-28-22-7-2-1-6-21(18)22/h1-2,6-9,15-17,20,28H,3-5,10-14H2
• InChIKey: PETQJIWVAUWKBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-cyclobutyl-5-fluoro-1H-1,3-benzodiazol-1-yl)piperidin-1-yl]-2-(1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-[4-(2-cyclobutyl-5-fluoro-1,3-benzodiazol-1-yl)piperidin-1-yl]-2-(1H-indol-3-yl)ethanone
• 别名: 2-cyclobutyl-5-fluoro-1-[1-(1H-indol-3-ylacetyl)-4-piperidinyl]-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 16.057808
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6801248
• LogD (pH = 7.4): 4.148313
• Log P: 4.160114
• 摩尔折射率: 122.0532 cm^3
• 极化性: 49.03026 Å^3
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.43
• LOG S: -7.47
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 4