2-(1H-indol-3-yl)-1-{4-[2-methyl-5-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 482243
• 分子式: C24H23F3N4O
• 平均质量: 440.4608296
• 单一同位素质量: 440.18239604
• SMILES: c1(nc2c(n1C1CCN(C(=O)Cc3c[nH]c4c3cccc4)CC1)ccc(C(F)(F)F)c2)C
• Canonical SMILES: O=C(N1CCC(CC1)n1c(C)nc2c1ccc(c2)C(F)(F)F)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H23F3N4O/c1-15-29-21-13-17(24(25,26)27)6-7-22(21)31(15)18-8-10-30(11-9-18)23(32)12-16-14-28-20-5-3-2-4-19(16)20/h2-7,13-14,18,28H,8-12H2,1H3
• InChIKey: CKGLMEQQDRDXMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-indol-3-yl)-1-{4-[2-methyl-5-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(1H-indol-3-yl)-1-{4-[2-methyl-5-(trifluoromethyl)-1,3-benzodiazol-1-yl]piperidin-1-yl}ethanone
• 别名: 1-[1-(1H-indol-3-ylacetyl)-4-piperidinyl]-2-methyl-5-(trifluoromethyl)-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): 3.1442225
• LogD (pH = 7.4): 3.6569295
• Log P: 3.6708956
• 摩尔折射率: 115.8103 cm^3
• 极化性: 45.471634 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: 3.2
• LOG S: -7.38
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 3