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

• ChemBase编号: 689049
• 分子式: C23H24F3N3O2S
• 平均质量: 463.5157696
• 单一同位素质量: 463.15413268
• SMILES: c1(nc2c(n1C1CCN(C(=O)Cc3cscc3)CC1)ccc(C(F)(F)F)c2)C1OCCC1
• Canonical SMILES: O=C(N1CCC(CC1)n1c(nc2c1ccc(c2)C(F)(F)F)C1CCCO1)Cc1cscc1
• InChI: InChI=1S/C23H24F3N3O2S/c24-23(25,26)16-3-4-19-18(13-16)27-22(20-2-1-10-31-20)29(19)17-5-8-28(9-6-17)21(30)12-15-7-11-32-14-15/h3-4,7,11,13-14,17,20H,1-2,5-6,8-10,12H2
• InChIKey: ZWGRATAUYGTVFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[2-(oxolan-2-yl)-5-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}-2-(thiophen-3-yl)ethan-1-one
• IUPAC传统名: 1-{4-[2-(oxolan-2-yl)-5-(trifluoromethyl)-1,3-benzodiazol-1-yl]piperidin-1-yl}-2-(thiophen-3-yl)ethanone
• 别名: 2-(tetrahydro-2-furanyl)-1-[1-(3-thienylacetyl)-4-piperidinyl]-5-(trifluoromethyl)-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7713697
• LogD (pH = 7.4): 3.7958853
• Log P: 3.7962077
• 摩尔折射率: 115.5693 cm^3
• 极化性: 44.616787 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.53
• LOG S: -6.54
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4