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

• ChemBase编号: 785419
• 分子式: C23H24F3N3O2
• 平均质量: 431.4507696
• 单一同位素质量: 431.18206168
• SMILES: c1(nc2c(n1C1CCN(C(=O)Cc3ccc(cc3)OC)CC1)ccc(C(F)(F)F)c2)C
• Canonical SMILES: COc1ccc(cc1)CC(=O)N1CCC(CC1)n1c(C)nc2c1ccc(c2)C(F)(F)F
• InChI: InChI=1S/C23H24F3N3O2/c1-15-27-20-14-17(23(24,25)26)5-8-21(20)29(15)18-9-11-28(12-10-18)22(30)13-16-3-6-19(31-2)7-4-16/h3-8,14,18H,9-13H2,1-2H3
• InChIKey: WLQHQWIAJXEVFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxyphenyl)-1-{4-[2-methyl-5-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(4-methoxyphenyl)-1-{4-[2-methyl-5-(trifluoromethyl)-1,3-benzodiazol-1-yl]piperidin-1-yl}ethanone
• 别名: 1-{1-[(4-methoxyphenyl)acetyl]-4-piperidinyl}-2-methyl-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): 2.8877892
• LogD (pH = 7.4): 3.4004962
• Log P: 3.4144623
• 摩尔折射率: 111.187 cm^3
• 极化性: 42.84924 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: 3.13
• LOG S: -6.11
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3