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

• ChemBase编号: 602249
• 分子式: C26H25F3N4O2S
• 平均质量: 514.5625096
• 单一同位素质量: 514.16503172
• SMILES: c1(nc2c(n1C1CCN(C(=O)Cc3nc(sc3)c3ccccc3)CC1)ccc(C(F)(F)F)c2)COC
• Canonical SMILES: COCc1nc2c(n1C1CCN(CC1)C(=O)Cc1csc(n1)c1ccccc1)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C26H25F3N4O2S/c1-35-15-23-31-21-13-18(26(27,28)29)7-8-22(21)33(23)20-9-11-32(12-10-20)24(34)14-19-16-36-25(30-19)17-5-3-2-4-6-17/h2-8,13,16,20H,9-12,14-15H2,1H3
• InChIKey: QRAOIVUNKMYYBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[2-(methoxymethyl)-5-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}-2-(2-phenyl-1,3-thiazol-4-yl)ethan-1-one
• IUPAC传统名: 1-{4-[2-(methoxymethyl)-5-(trifluoromethyl)-1,3-benzodiazol-1-yl]piperidin-1-yl}-2-(2-phenyl-1,3-thiazol-4-yl)ethanone
• 别名: 2-(methoxymethyl)-1-{1-[(2-phenyl-1,3-thiazol-4-yl)acetyl]-4-piperidinyl}-5-(trifluoromethyl)-1H-benzimidazole

理论计算性质

Provided by Chembridge

• LOG S: -7.23
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 5.14

JChem

• 摩尔折射率: 141.1152 cm^3
• 极化性: 51.000114 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.4378843
• LogD (pH = 7.4): 4.4670396
• Log P: 4.4674253