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

• ChemBase编号: 817947
• 分子式: C20H20F3N3OS
• 平均质量: 407.4525096
• 单一同位素质量: 407.12791794
• SMILES: c1(nc2c(n1C1CCN(C(=O)Cc3cscc3)CC1)ccc(C(F)(F)F)c2)C
• Canonical SMILES: O=C(N1CCC(CC1)n1c(C)nc2c1ccc(c2)C(F)(F)F)Cc1cscc1
• InChI: InChI=1S/C20H20F3N3OS/c1-13-24-17-11-15(20(21,22)23)2-3-18(17)26(13)16-4-7-25(8-5-16)19(27)10-14-6-9-28-12-14/h2-3,6,9,11-12,16H,4-5,7-8,10H2,1H3
• InChIKey: MIHCARVVLALFEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[2-methyl-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-methyl-5-(trifluoromethyl)-1,3-benzodiazol-1-yl]piperidin-1-yl}-2-(thiophen-3-yl)ethanone
• 别名: 2-methyl-1-[1-(3-thienylacetyl)-4-piperidinyl]-5-(trifluoromethyl)-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8259025
• LogD (pH = 7.4): 3.3386095
• Log P: 3.3525755
• 摩尔折射率: 101.8296 cm^3
• 极化性: 39.035164 Å^3
• 极化表面积: 38.13 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: 0
• Log P: 3.08
• LOG S: -6.24
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3